– All Abstracts [ link ] |

– Poster Abstracts & Session Instructions/Information [ link ] |

– Recorded Talks. Only the plenary talks were recorded. We have not settled yet how we will distribute. We will post an update here when the issue is settled. |

– All times Central Daylight Time (CDT) – UTC -5 |

– All times in 24-hour format |

– All content presented in English |

– Plenary = 35 minutes talk + 10 minutes discussion = 45 minutes |

– Invited – 25 minutes talk + 5 minutes discussion = 30 minutes |

– Contributed = 12 minutes talk + 3 minutes discussion = 15 minutes |

Things to Know

DAY 1 (of 4) – MONDAY – AUGUST 1 – ALL TIMES CDT – UTC -5 |

Plenary #1 (of 4) – Condensed Matter/Astrophysics – August 1 (Monday) – Chair: Feliciano Giustino

08:50-09:00 | Opening Remarks & Plenary Talks

09:00-09:45 | Plenary Talk. Arun Bansil, A first-principles description of novel superconductors, topological phases, and ultra-thin films beyond graphene

09:45-10:30 | Plenary talk. Henry Ferguson, Observing Galaxy Evolution

**10:30-10:45 | Break**

Parallel Session: MP1-1 Planetary materials I – August 1 (Monday) – Chair: Renata Wentzcovitch

10:45-11:15 | Invited talk.** **Z. Wu, The origins of the large low shear velocity provinces: Insights from mineral physics

11:15-11:45 | Invited talk. R. Caracas, The thermodynamics of protolunar disks

11:45-12:15 | Invited talk. A.J. Wilson, Probing the nucleation of iron in earth’s core

12:15-12:45 | Invited talk. B. Militzer, Phases and Miscibility of Materials in Giant Planets

Parallel Session: MP1-2 Density functional theory – August 1 (Monday) – Chair: John Perdew

10:45-11:15 | Invited talk. K. Burke, Conditional probability density functional theory

11:15-11:45 | Invited talk. A. Ruzsinszky, The predictive power of constraint-based exchange-correlation kernels

11:45-12:15 | Invited talk: M. Pederson, Symmetry Breaking & Restoration in Fermi-Lowdin Orbital Self-interaction

12:15-12:45 | Invited talk. J. Chelikowsky, Real space method for 100,000 atoms

Parallel Session: MP1-3 Astrophysics – August 1 (Monday) – Chair: Elena Donghia

10:45-11:15 | Invited talk. M. Vogelsberger, Simulating the Early Universe – The Thesan Project

11:15-11:45 | Invited talk. A. Ferrara, A (simulated) journey in the Epoch of Reionization

11:45-12:00 | Contributed talk. J. Borrow, The Unintended Consequences of Stochastic Sub-Resolution Modeling in Galaxy Formation

12:00-12:15 | Contributed talk. D. Das & S. Das, Effect of ion-dust streaming speed in the development of small amplitude dust-ion

12:15-12:30 | Contributed talk. S. Das & D. Das, Compressive and rarefactive dust

12:30-12:45 | Contributed. F. Di Mascia, AGN imprints on the IR emission

Parallel Session: MP1-4 Soft matter – August 1 (Monday) – Chair: Thomas Gartner

10:45-11:15 | Invited talk. D. Audus, Improving machine learning via polymer theory

11:15-11:30 | Contributed talk C3. D. Aierken, Microcanonical Inﬂection-Point Analysis of Col-lapse Transitions for Semiﬂexible Polymers

11:30-11:45 | Contributed talk. M. Al Otmi, Investigating the effect of local chain dynamics on the distribution of free volume element in glassy polymer membranes using molecular dynamics simulations

11:45-12:00 | Contributed talk. Y. Tang, Moving Interface Method for Simulating Drying of Soft Matter Solutions

12:00-12:15 | Contributed talk. Y. Feng, Periodicity of Lamellar and Hexagonally Packed Cylindrical Phases in a Periodic Box

12:15-12:30 | Contributed talk. K.P. Jayachandran, Field control of multiferroic composites and its polarization

12:30-12:45 | Open

**12:45-13:15 | Break**

Parallel Session: MP2-1 Planetary materials II – August 1 (Monday) – Chair: Razvan Caracas

13:15-13:45 | Invited talk. Invited talk. R. Wentzcovitch, Modeling Earth’s Interior from Atomic to Global Scale

13:45-14:15 | Invited talk. Y. Sun, Simulations of iron in the earth’s core

14:15-14:30 | Contributed talk. L. Bastonero, Automated all-functionals Raman workflow and its application to Martian regolith

14:30-14:45 | Contributed talk. X. Deng, Elastic anisotropy of lizardite

14:45-15:00 | Contributed talk. J. Zhuang, Spin-crossover in ferroericlase

15:00-15:15 | Contributed talk. Q. Zhang, A systematic DFT study of thermal properties

Parallel Session: MP2-2 Density functional theory – August 1 (Monday) – Chair: Mark Pedersen

13:15-13:45 | Invited talk. J. Furness, A paradigm system for competition between strong-correlation and charge transfer

13:45-14:15 | Invited talk. A. Zunger, The rise (and fall) of Mott insulating band gaps due to breaking (restoring) local structural or magnetic symmetries

14:15-14:45 | Invited talk. J. Sun, DFT error origins in open-shell d- and f-electron compounds revealed from SCAN’s performance: Self-interaction error or strong correlation?

14:45-15:15 | Invited talk. E. Gross, Density functional theory of the electron-phonon system

Parallel Session: MP2-3 Superconductivity – August 1 (Monday) – Chair: Warren Pickett

13:15-13:45 | Invited talk. L. Boeri, Superconductivity in ternary hydrides:towards zero pressure

13:45-14:15 | Invited talk. E. Zurek, Theoretical Design of Light-Element Superconductors

14:15-14:30 | Contributed talk. R. Wang, High-throughput screening of strong electron-phonon couplings in ternary metal diborides

14:30-14:45 | Contributed talk. F. Zheng, Superconductivity in Li-B-C system at 100 GPa

14:45-15:00 | Contributed talk. S. Chan, Superconductivity and strong correlations on flat bands

15:00-15:15 | Contributed talk. Y. Zhang, Photoinduced enhancement of superconductivity in the plaquette Hubbard model

Parallel Session: MP2-4 Plasma – August 1 (Monday) – Chair: Fatima Ebrahimi

13:15-13:45 | Invited talk. R. Conlin, Optimizing Stellarators with the DESC Code

13:45-14:15 | Invited talk. I. Novikau, Simulating classical plasma waves using Quantum Signal Processing

14:15-14:45 | Invited talk. J. Juno, A Deep Dive into the Velocity Distribution Function using Discontinuous Galerkin Methods

14:45-15:00 | Contributed talk. D. Panici, Quick and Accurate 3D MHD Equilibria with DESC

15:00-15:15 | Contributed talk. T.H. Watanabe Simulation of auroral dynamics in a hot and clod plasma coupling system of magnetosphere and ionosphere

**15:15-15:45 | Break**

IUPAP Young Scientist Prize in Computational Physics and Poster Session – August 1 (Monday) – Chair: Andrew Horsfield

15:45-16:15 | Award ceremony talk. S. Carr, Designing Hamiltonians with Twistronics

**16:15-16:30 | Break**

16:30-18:00 | Poster Session [ abstracts ]

DAY 2 (of 4) – TUESDAY – AUGUST 2 – ALL TIMES CDT – UTC -5 |

Plenary #2 (of 4) – QMC/ML – August 2 (Tuesday) – Chair: Feliciano Giustino

09:00-09:45 | Plenary talk. Guy Cohen: Quantum Monte Carlo in the steady state

09:45-10:30 | Plenary talk. Priya Vashishta: Machine learning in condensed matter

**10:30-10:45 | Break**

Parallel Session: TP1-1 Quantum Monte Carlo – August 2 (Tuesday) – Chair: Richard Scalettar

10:45-11:15 | Invited talk. A. Bazavov, Recent developments in finite temperature/density QCD

11:15-11:45 | Invited talk. J.E. Drut, From dilute to dense, one particle at a time: Calculating and re-summing the virial expansion of quantum gases

11:45-12:15 | Invited talk I35. R. Mondaini, Quantum critical points and the sign problem

12:15-12:45 | Invited talk. Z Y. Meng, Sport and A Pastime: Model design and computation in quantum many-body lattice models*

Parallel Session: TP1-2 Planetary materials III – August 2 (Tuesday) – Chair: Renata Wentzcovitch

10:45-11:15 | Invited talk. A.R. Oganov, Electronegativity and chemical hardness of the elements as keys to understanding high-pressure chemistry

11:15-11:45 | Invited talk. M. Mendelev, Development of semi-empirical potentials for Fe-based metallic alloys

11:45-12:15 | Invited talk. H. Hsu, Structuraltransition and re-emergenceof iron’s total electron spinin (Mg,Fe)O at ultrahigh pressure

12:15-12:45 | Invited talk. S. Wu, Crystal structures and motifs in the Fe-Mg-O system under extreme conditions

Parallel Session: TP1-3 Plasma 1 – August 2 (Tuesday) – Chair: Fatima Ebrahimi

10:45-11:15 | Invited talk. E. Paul, Advancing magnetic confinement through shape optimization

11:15-11:45 | Invited talk. J. Dominski, Accelerating the gyrokinetic simulation of a whole device plasma by coupling core delta-f and edge total-f codes together

11:45-12:15 | Invited talk. L. Chacón, Challenges and opportunities for multiscale simulation of fusion reactors using hybrid kinetic-fluid algorithms

12:15-12:45 | Invited talk. T. Neiser, Directing development of reduced models of turbulent transport in fusion plasmas with machine learning tools

Parallel Session: TP1-4 Machine learning in materials – August 2 (Tuesday) – Chair: Priya Vashishta

10:45-11:15 | Invited talk. A. Nakano, AI and Quantum-Computing Enabled Exascale Simulations of Quantum Materials

11:15-11:45 | Invited talk. P. Dev, Phase prediction of transition metal dichalcogenides using machine learning techniques

11:45-12:00 | Contributed talk. T. Linker, Optical Manipulation of Ferroelectric Topologies with Multi-Scale Excited State Neural Network Quantum Molecular Dynamics

12:00-12:15 | Contributed talk. Liqiu Yang et al., Ab initio molecular dynamics simulation study to reveal oxidation mechanism of ZrS2

12:15-12:30 | Contributed talk. R. Ma, Structure and Dielectric Properties of Water and Aqueous Solutions using Neural Network Quantum Molecular Dynamics

12:30-12:45 | Contributed talk. (**RESCHEDULED** **TO WP1-1**) E. Guidotti, Text classification with Born’s rule.

Parallel Session: TP1-5 Molecular dynamics and Monte Carlo Simulations of Materials – August 2 (Tuesday) – Chair: Jim Chelikowsky

10:45-11:00 | Contributed talk. B. Cohen-Stead, Dynamical tuning of the chemical potential in grand canonical Monte Carlo simulations to achieve target particle number

11:00-11:15 | Contributed talk. A. Hamdaoui, Structural origin of the boson peak

11:15-11:30 | Contributed talk. K. Faizullina, XY model on self-avoiding walks

11:30-11:45 | Contributed talk. S. Holte, Towards Predicting Droplet Diameter of Glass Microfluidic Devices Using Machine Learning

11:45-12:00 | Contributed talk. D. Sponseller, Molecular dynamics reveals the thermodynamic and energetic of PEG (2000) in solutions and condensed phases

12:00-12:15 | Contributed talk. B. Thomsen, Nuclear Quantum Effects in Molecular Dynamics Simulations of Water

12:15-12:30 | Contributed talk. M. Wilson, Revealing the Rich Magnetic Behaviors of FeI2with MonteCarlo Simulation

12:30-12:45 | Contributed talk. Z. Fthenakis, An algorithm for the generation, identification and enumeration of graphene pores, flakesand edges in an effective and systematic way

**12:45-13:15 | Break**

Parallel Session: TP2-1 Soft matter II – August 2 (Tuesday) – Chair: Tanner Wilcoxson

13:15-13:30 | Contributed talk. C. Hawthorne, Stable and unstable tiling patterns of symmetric ABC miktoarm triblock terpolymers

13:30-13:45 | Contributed talk. J. He, Frank-Kasper Phases of Diblock Copolymer Melts Studied with the DPD Model: SCF Results

13:45-14:00 | Contributed talk. S. Hopkins, A microsecond molecular dynamics investigation into the thermoresponsive behavior of PNIPAM and PDEA solvated in glycerol

14:00-14:15 | Contributed talk. Z. Huang, Exploring defect dynamics in two-dimensional active smectics steered by confining topology

14:15-14:30 | Contributed talk. R. Ivancic, Sequence-defined compatibilizers for polymer upcycling

14:30-14:45 | Contributed talk. M. Kikuchi, Use of Multicanonical Monte Carlo Method for Exploring Mutational Robustness of Gene Regulatory Network

14:45-15:00 | Open

15:00-15:15 | Open

14:45-15:00 | Open

15:00-15:15 | Open

Parallel Session: TP2-2 Statistical mechanics – August 2 (Tuesday) – Chair: Lev Shchur

13:15-13:45 | Invited talk. G. Bianconi, The dynamics of higher-order networks: The effect of topology and triadic interactions

13:45-14:15 | Invited talk. C. Dias. Enhancement of motility and group cohesion in crowded environments

14:15-14:30 | Contributed talk. N. Akutsu, A Large Roughness Exponent And A Scaling Function for A Faceted-Rough Surface

14:30-14:45 | Contributed talk. G. Silva, Incommensurate phases in the two-dimensional XY model with Dzyaloshinskii Moriya interactions

14:45-15:00 | Contributed talk. M. Bab, Criticality in Multilayer Ferromagnetic Films

15:00-15:15 | Contributed talk. R. Bull, Wang-Landau Sampling of Lattice Multiblock Copolymers

Parallel Session: TP2-3 Quantum Many Body I – August 2 (Tuesday) – Chair: Edwin Wang

13:15-13:45 | Invited talk. H. Terletska, Understanding Electron Localization in Quantum Materials

13:45-14:15 | Invited talk. J. LeBlanc, Spin and charge excitations across the phase diagram of the 2D Hubbard model.

14:15-14:30 | Contributed talk. S. Sarkar, Anderson localization in collisionally inhomogeneous Bose-Einstein condensates

14:30-14:45 | Contributed talk. R. Scalettar, Langevin simulations of the Half-Filled Cubic Holstein Model

14:45-15:00 | Contributed talk. W.-L. Tu, Field-induced Bose-Einstein condensation and supersolid in the two-dimensional Kondo necklace

15:00-15:15 | Contributed talk. H.-T. Wei, Hubbard parameters of optical tweezer arrays in arbitrary 1- and 2-D

Parallel Session: TP2-4 Superconductivity – August 2 (Tuesday) – Chair: Peter Hirschfield

13:15-13:45 | Invited talk. (CANCELED) Y. Ma, Clathrate superhydrides stabilized at high pressure

13:45-14:15 | Invited talk. S. Johnston, Intertwined spin, charge, and pairing correlations in the single-band Hubbard

14:15-14:30 | Contributed talk. A. Kreisel, Superconducting Instabilities in Strongly-Correlated InfiniteLayer Nickelates

14:30-14:45 | Contributed talk. Esterlis, Reconsidering the electron-phonon problem.

14:45-15:00 | Contributed talk. M. Dogan Prediction of High-Temperature Superconductivity in Solid Hydrogen

15:00-15:15 | Contributed talk. C. Lane, Chiral Topological Superconductivity in Prototypical 2D Transition-Metal Dichalcogenides

**15:15-15:45:00 | Break**

Parallel Session: TP3-1 Soft Matter III – August 2 (Tuesday) – Chair: Thomas Gartner

15:45-16:15 | Invited talk. T. Truskett, Linked Assembly of plasmonic colloidal nanocrystal

16:15-16:30 | Contributed talk. J. Luengo-Marquez, Force-dependent mechanical properties of nucleic acids

16:30-16:45 | Contributed talk. H. T. Nguyen, Condensates in RNA repeat sequences are heterogeneously organized and exhibit reptation dynamics

16:45-17:00 | Contributed talk. P. Roy, Glassy dynamics of semi-stiff ring polymers under pressure

17:00-17:15 | Contributed talk. Z. Wu, Computational and Experimental Study Linking Polysulfamide Chain Design

17:15-17:30 | Contributed talk. Z. Wu, Computational reverse-engineering analysis for scattering experiments

17:30-17:45 | Open

Parallel Session: TP3-2 Statistical mechanics II – August 2 (Tuesday) – Chair: Cristóvão Dias

15:45-16:15 | Invited talk. Invited talk. L. Shchur, The finite size scaling of output function in machine learning analysis of second order phase transition

16:15-16:30 | Contributed talk. W. Janke, Knots are Generic Stable Phases in Semiﬂexible Polymers

16:30-16:45 | Contributed talk. M. Kumar, Phase transitions and criticality in a disordered Potts model

16:45-17:00 | Contributed talk. F. Mueller, Nonequilibrium Simulations of Quarter-Billion Spin Systems With Long-Range Interactions

17:00-17:15 | Contributed talk. D. Mugita, Efficiency of Newtonian Event-Chain Monte Carlo in dense hard disk systems

17:15-17:30 | Contributed talk. B. Jayles, Modeling the resilience of social networks against lockdowns

17:30-17:45 | Open

Parallel Session: TP3-3 Quantum many body II – August 2 (Tuesday) – Chair: Hanna Terletska

15:45-16:15 | Invited talk. E. Huang, Fluctuating intertwined stripes in the strange metal regime of the Hubbard model

16:15-16:30 | Contributed talk. A. Balaz, Stability of quantum degenerate Fermi gases of tilted polar molecules

16:30-16:45 | Contributed talk. E. Burovski, Quasi-one-dimensional polarized superfluids: dimensional crossover

16:45-17:00 | Contributed talk. C. Feng, Phase Diagram of the Su-Schrieffer-Heeger-Hubbard model on a square lattice

17:00-17:15 | Contributed talk. T. Ying, π-Phase shift across stripes

17:15-17:30 | Contributed talk. T. Lacroix, Studying Non-Markovian Signaling in Open Quantum Systems using Tensor Networks

17:30-17:45 | Contributed talk. A. Wietek, Stripes, Antiferromagnetism, and the Pseudogap in the Doped Hubbard Model at Finite Temperature

Parallel Session: TP3-4 Astrophysics – August 2 (Tuesday) – Chair: Elena D’Onghia

15:45-16:15 | Invited talk. M. Munchmeyer, Extracting fundamental physics from galaxy surveys using machine learning

16:15-16:45 | Invited talk. R. Kannan, Modelling galaxy formation in the JWST era

16:45-17:00 | Contributed talk. Z. Ji, Reconstructing the Assembly of Massive Galaxies at Cosmic Noon

17:00-17:15 | Contributed talk. K. Otaki, Study of collision frequency between dark matter subhalos

17:15-17:30 | Contributed talk. R. Matsumoto, Global Three-dimensional Radiation Magnetohydrodynamic Simulations

17:30-17:45 | Open

DAY 3 (of 4) – WEDNESDAY – AUGUST 3 – ALL TIMES CDT – UTC -5 |

Plenary #3 (of 4) – Fluid Dynamics/Education – August 3 (Wednesday) – Chair: Jim Chelikowsky

09:00-09:45 | Plenary talk. Sauro Succi: Computational explorations of life in the abyss

09:45-10:30 | Plenary talk. Marie Lopez del Puerto, Computation in the Physics Curriculum

**10:30-10:45 | BREAK**

Parallel Session: WP1-1 Statistical Mechanics, Social and Economic Science – August 3 (Wednesday) – Chair: Manuel Barrantes

10:45-11:15 | Invited talk. H. Melo, The price of a vote: Diseconomy in proportional elections

11:15-11:30 | Contributed talk. R. Awoke, Agricultural decision system based on advanced machine learning

11:30-11:45 | Contributed talk. K. Obodo, Computational Modelling for green and sustainable development in Africa

11:45-12:00 | Contributed talk. **(RESCHEDULED FROM TP1-4)** E. Guidotti, Text classification with Born’s rule

12:00-12:15 | Contributed talk. S. Garg, Fully asymmetric coupling in a two-lane exclusion process with site-wise dynamic disorder

12:15-12:30 | Contributed talk. H. Suwa, Nonreversible worm update for the Ising model

12:30-12:45 | Contributed talk. T. Ohira, A Dynamical Map with the Flooring.

Parallel Session: WP1-2 DFT + U – August 3 (Wednesday) – Chair: Iurii Timrov

10:45-11:15 | Invited talk. H. Kulik, Recovering exact conditions for both delocalization and fractional spin error in transition-metal chemistry

11:15-11:45 | Invited talk. Y.-W. Son, Efficient first-principles approach with self-consistent extended Hubbard interactions

11:45-12:00 | Contributed talk. R. Outerovitch, Self-consistent calculations of effective interaction in UO2

12:00-12:15 | Contributed talk. R. Mahajan, Pivotal role of intersite Hubbard interactions in MnO 2 polymorphs

12:15-12:30 | Contributed talk. G. Gebreyesus, Structural, electronic, and vibrational properties of BaTiO3

12:30-12:45 | Contributed talk. F. Haddadi, Hubbard interactions in two-dimensional magnetic 𝐅𝐞𝐏𝐒𝟑 and 𝐂𝐫𝐈𝟑

Parallel Session: WP1-3 Fluid Dynamics I – August 3 (Wednesday) – Chair: Adriano Tiribocchi

10:45-11:15 | Invited talk. M. Buzzicotti, Data-driven and equation informed tools for reconstruction and classification of turbulent flows

11:15-11:45 | Invited talk. G. Morra, Simulation of 3D transient superstructures in mantle convection

11:45-12:00 | Contributed talk. T. Li, Data reconstruction of turbulent flows with Gappy POD and Generative Adversarial Networks

12:00-12:15 | Contributed talk. H. Miura, Simulation study of Hall MHD turbulence with a high magnetic Prandtl number

12:15-12:30 | Contributed talk. G. Negro, Inertial and hydrodynamic eﬀects on the liquid-hexatic transition of active colloids

12:30-12:45 | Contributed talk. F. Pelusi, TLBfind: a GPU-parallelized lattice Boltzmann code for concentrated emulsions in a thermal convective state

Parallel Session: WP1-4 Astrophysics and nuclear physics – August 3 (Wednesday) – Chair: Elena D’Onghia

10:45-11:00 | Contributed talk. I. Laseter, The Mass-Metallicity Relation in the Era of JWST

11:00-11:15 | Contributed talk. Y. Hu, Magnetic field in galaxy clusters

11:15-11:30 | Contributed talk. K. Yuen, Origin of magnetically elongated cold neutral media in multiphase interstellar media: A simulation perspective

11:30-11:45 | Contributed talk. V. Gautam, Partial Confinement and Flux Tub

11:45-12:00 | Contributed talk. J. Goswami, Searching for the signature of QCD critical point using Pade-resummed Taylor expansions and conformal mappings of QCD pressure at non-vanishing chemical potentials

12:00-12:15 | Contributed talk. Y. Zhang, Photo induced enhancement of superconductivity in the plaquette Hubbard model

12:15-12:30 | Open

12:30-12:45 | Open

**12:45-13:15 | Break**

Parallel Session: WP2-1 Planetary modeling I – August 3 (Wednesday) – Chair: David Yuen

13:15-13:45 | Invited talk. A. Kahn, Seismology on Mars

13:45-14:15 | Invited talk. L. Cobden, Combining seismic tomography with mineral physics to constrain the thermal and chemical properties of Earth’s lower mantle

14:15-14:45 | Invited talk. Y. Zhou, Fast Fluid Movement in the Earth’s Outer Core From Seismic Observations and High-Performance Computing

14:45-15:15 | Invited talk. D. Kim, Detecting and Characterizing Heterogeneity in the Core-Mantle Boundary Region Using Core Diffracted Waves

Parallel Session: WP2-2 Data driven materials discovery – August 3 (Wednesday) – Chair: Aiichiro Nakano

13:15-13:45 | Invited talk. C.-Z. Wang, Accelerate the discovery of advanced materials using deep machine learning

13:45-14:15 | Invited talk. A. Krishnamoorthy, Solvation, Bonding and Dielectric Response of H2O and NaOH/H2O Solutions using Neural Network Quantum Molecular Dynamics

14:15-14:45 | Invited talk. K. Nomura, Hybrid Neural-Network Quantum Molecular Dynamics (NNQMD) and Molecular Mechanics (MM) for Polar Topological Structures

14:45-15:15 | Invited talk. S. Quek, Data-driven discovery of NbOI2 as a high performance layered van der Waals piezoelectric

Parallel Session: WP2-3 Statistical mechanics and algorithms – August 3 (Wednesday) – Chair: Hygor Melo

13:15-13:45 | Invited talk. D. Gessert, Superdiffusion-like behavior in zero-temperature coarsening of the𝑑= 3Ising model

13:45-14:15 | Open

14:15-14:45 | Invited talk. R. Ziff, Percolation in an antagonistic two-species Random Sequential Adsorption model, and in overlapping sticks in two and three dimensions

14:45-15:00 | Contributed talk. A. Verma, Roleof Interacting Particles and Limited Resources in Non-equilibrium Transport System

15:00-15:15 | Contributed talk. R. Xu, Speed up Markov Chains for a Pair-Product Variational Monte Carlo Application

Parallel Session: WP2-4 Density functional theory + U – August 3 (Wednesday) – Chair: Iurii Timrov

13:15-13:45 | Invited talk. M. Cococcioni , Ab initio modeling of transition metal compounds using the extended DFT+U+V

13:45-14:15 | Invited talk. D. O’Regan, First-principles Hund’s J correction of approximate DFT

14:15-14:30 | Contributed talk. L. MacEnulty, Linear Response Hubbard U and Hund’s J, PAW Population Analysis

14:30-14:45 | Contributed talk. A. Shick, Electronic structure of UTe2 unconventional superconductor: DFT+U(ED) study

14:45-15:00 | Contributed talk. Y. Abdullahi, Effects of the Hubbard U correction on the electronic and magnetic properties of tetragonalVP and MnSmonolayers

15:00-15:15 | Contributed talk. E. Macke, Pinpointing Hubbard corrections to tackle in homogeneous nl subshells: The DFT+U(m) method

**15:15-15:45 | Break**

Parallel Session: WP3-1 Nanostructures, molecules, and liquids – August 3 (Wednesday) – Chair: Marie Lopez del Puerto

15:45-16:15 | Invited talk. V. Crespi, One-dimensional carbon nano thread sand air-stable atomically thin two-dimensional metals

16:15-16:45 | Invited talk. D. Strubbe, Ground and excited states of open-shell molecules and defects from a spin-flip Bethe-Salpeter approach

16:45-17:15 | Invited talk. X. Wu, Dissolving salt is not equivalent to applying a pressure on water

17:15-17:45 | Invited talk. S. Bonev, Using liquid informed searchesto predict high pressure and finite temperature phase transitions

Parallel Session: WP3-2 Algorithms for complex systems – August 3 (Wednesday) – Chair – Mehmet Dogan

15:45-16:00 | Contributed talk. C.Bertrand, Quantum Quasi-Monte Carlo algorithm for out-of-equilibrium Green functions at long times

16:00-16:15 | Contributed talk. C. Jarne, Connectivity, dynamics, and biological constraints of recurrent neural networks used to model the brain

16:15-16:30 | Contributed talk. D. Sapkota, Diffusion Coefficient and Solvation Free Energy of Sucrose in Water: A Molecular Dynamics Study

16:30-16:45 | Contributed talk. S. Jha, GPU-enabled spectral solver for turbulent

16:45-17:00 | Contributed talk. S. Striegel, Machine Learning Detection of Correlations in Snapshots of Ultra cold Atoms in Optical Lattices

17:00-17:15 | Contributed talk. M. Wallerberger, sparse-ir: optimal compression and sparse sampling of many-body propagators

17:15-17:30 | Contributed talk. S. Suzuki, Effectsof Multidimensional Electromagnetic-wave Interference in Comb-shaped Filamentary Structure Induced by Millimeter-wave Discharge

17:30-17:45 | Open

Parallel Session: WP3-3 Optical excitations in organic and photocatalytic materials – August 3 (Wednesday) – Chair: Felipe Jornada

15:45-16:00 | Contributed talk. N. Akino, Spectrum Profile Simulation of OLED Materials by Time Dependent Density Functional Theory

16:00-16:15 | Contributed talk. N. Cheng, Charge Transfer Screening and Energy Level Alignment at Complex Organic–Inorganic Interfaces: A Tractable Ab Initio GW Approach

16:15-16:30 | Contributed talk. S. Karmakar, g-𝐵3𝐶2𝑁3: A new potential two dimensional metal-free photocatalyst for overall water splitting

16:30-16:45 | Contributed talk. L. Ma, Triplet-radical entanglement via optical excitation

16:45-17:00 | Contributed talk. (**CANCELED**) J. Morbec, Organic molecules meets transition metal dichalcogenides for solar energy conversion

17:00-17:15 | Contributed talk. F. Sabino, ZnGa2O4: an candidate to replace Ga2O3?

17:15-17:30 | Contributed talk. T. Suzuki, Theoretical proposal of a revolutionary water-splitting photocatalyst: The monolayer of boron phosphide

17:30-17:45 | Contributed talk. S. Iskakov,Fully Self-Consistent Finite-Temperature GW in Gaussian Bloch Orbitals for Solids

Parallel Session: WP3-4 Planetary Modeling II – August 3 (Wednesday) – Chair: Gabriele Morra

15:45-16:15 | Invited talk. Y. Zheng, Global Seismic Waves Generated bythe Recent Cataclysmic Eruption of Hunga Tonga-Hunga Ha’apai

16:15-16:45 | Invited talk. J. Deng, Water in the deep Earth interior

16:45-17:15 | Invited talk. B. Karki, Crystal-melt interfaces in Mg2SiO4at high pressure: Structural and energetics insights from first-principles simulations

17:15-17:30 | Contributed talk. W. Lei, Identifying the signature of iron spin crossover…

17:30-17:45 | Open

DAY 4 (of 4) – THURSDAY – AUGUST 4 – ALL TIMES CDT – UTC -5 |

Plenary #4 (of 4) – Seismic/Scaling – August 4 (Thursday) – Chair: Renata Wentzcovitch

09:00-09:45 | Plenary talk. Leticia Cugliandolo, Giorgio Parisi’s scientific portray: Complex Systems and much more

09:45-10:30 | Plenary talk. Jeroen Tromp, Advances in seismic full waveform inversion

**10:30-10:45 | Break**

Parallel Session: ThP1-1 Quantum Computing – August 4 (Thursday) – Chair: Travis Humble

10:45-11:15 | Invited talk. L. Lin, Quantum algorithms for eigen value problems

11:15-11:45 | Invited talk. S. Kais, Quantum Information and Quantum Computing for Complex Chemical Systems

11:45-12:15 | Invited talk. A. Montanaro, Observing ground-state properties of the Fermi-Hubbard model using a scalable algorithm on a quantum computer

12:15-12:45 | Invited talk. J. Eisert, What can we do with a quantum computer?

Parallel Session: ThP1-2 Planetary materials IV – August 4 (Thursday) – Chair: Yang Sun

10:45-11:15 | Invited talk. P. Piaggi, Ab initio simulations of homogeneous and heterogeneous nucleation of ice at atmospherically relevant conditions

11:15-11:30 | Contributed talk. C. Luo, Ab initio investigation of H-bond disordering in δ-AlOOH

11:30-11:45 | Contributed talk. Y. Zhao, Elastic properties of Fe-bearing akimototoite

11:45-12:00 | Contributed talk. X.-F. Zhou, Helium-bearing compounds at high pressures

12:00-12:15 | Contributed talk. T. Wan, Spin State and Structural Stability of Ferropericlase up to 30 Mbar

12:15-12:30 | Contributed talk. X. Dong, New phases of hydrates at high pressure

12:30-12:45 | Contributed talk. H. Wang: pgm: A Python package for free energy calculation

Parallel Session: ThP1-3 Methods for predicting materials properties – August 4 (Thursday) – Chair: Vin Crespi

10:45-11:00 | Contributed talk. W. Wu, Density functional simulations for novel materials

11:00-11:15 | Contributed talk. N. Zarkevich, High-precision predictions of properties of chemically disordered crystals

11:15-11:30 | Contributed talk. H. Li, Design of catalysts by materials theory

11:30-11:45 | Contributed talk. J. Lafuente-Bartolome, Ab initio self-consistent many-body theory of polarons

11:45-12:00 | Contributed talk. H. Katow, A gauge free method of the inter-exciton transition dipole moment calculation

12:00-12:15 | Contributed talk. Mishra, et al. Accelerated development of Reax FF force fields using machine learning

12:15-12:30 | Contributed talk. R. Juneja, Symmetry-guided dynamics of quasiparticles

12:30-12:45 | Contributed talk. E. Ibarra-Garcia-Padilla, Thermodynamics and magnetism of the SU(N) Hubbard Model

Parallel Session: ThP1-4 Fluid Dynamics – August 4 (Thursday) – Chair: Adriano Tiribocchi

10:45-11:15 | Invited talk. S. Ansumali, Lattice Boltzmann for Transonic and Thermal Flows

11:15-11:45 | Invited talk. A. Montessori, Computational droplets at the mesoscale: state of the art and future perspectives

11:45-12:00 | Contributed talk. L.N. Carenza, Epithelia are multi scale active liquid crystals

12:00-12:15 | Contributed talk. M.K. Verma, Scalable Multi-node Spectral Solverson GPUs

12:15-12:30 | Open

12:30-12:45 | Open

**12:45-13:15 | Break**

Parallel Session: ThP2-1 Thermal transport – August 4 (Thursday) – Chair: Bijaya Karki

13:15-13:45 | Invited talk. Z. Zhang, Anharmonic thermodynamics and lattice thermal conductivity across the post-perovskite transition

13:45-14:15 | Invited talk. K. Shinamura, Thermal Conductivity Calculation of Silver Chalcogenides: Molecular Dynamics Simulation Using Machine-Learning Interatomic Potentials

14:15-14:30 | Contributed talk. M. Chessey, Thermal conductivity of irradiated tungsten using the Creation Relaxation Algorithm and Non-equilibrium Molecular Dynamics

14:30-14:45 | Contributed talk. C. Hermama, Hybrid Model of Computational Thermal Conductivity for Mixed Cell Foam

14:45-15:00 | Contributed talk. S. Chowdhury, Phonon Mediated In-plane and Out-of-plane Thermal Transport in Silicene Bilayers

15:00-15:15 | Contributed talk. X. Li, Symmetry-informed phononsin bulk CrCl3 from scattering measurements and theory

Parallel Session: ThP2-2 Constrained dimensionality, graphene materials and education – August 4 (Thursday) – Chair: David Strubbe

13:15-13:45 | Invited talk. A. Graves, Integrating computation into physics courses: Does it prepare students for computational research?

13:45-14:00 | Contributed talk. M. Pizzochero, Engineering the Electronic Structure of Graphene Nanoribbons

14:00-14:15 | Contributed talk. S. Patra, Evolution of the electronic structure in twisted bilayer

14:15-14:30 | Contributed talk. I. Naumov, One-dimensional magnetism and Rashba-like effects in zigzag bismuth nanoribbons

14:30-14:45 | Contributed talk. F. Moukila, Structural, electronic and anisotropy properties

14:45-15:00 | Contributed talk. (**CANCELED**) M. Mabrouk, Adsorption of 4d and 5d TM-Pc molecules on graphene: First principles calculations

15:00-15:15 | Contributed talk. K. Ulman, Organic-2D material heterostructures: A promising platform for Exciton Condensation and Multiplication

Parallel Session: ThP2-3 Applications to complex solids – August 4 (Thursday) – Chair: C.Z. Wang

13:15-13:30 | Contributed talk. W. He, Shear modes in a 2D polar metal

13:30-13:45 | Contributed talk. E. Di Lucente, Spin fluctuations and Wigner thermal transport in thermoelectric skutterudites

13:45-14:00 | Contributed talk. S. Ghosh, A quantum-mechanically informed model of dynamic precipitation in alloys

14:00-14:15 | Contributed talk. Q. Wang, Application of imaginary time evolution with time dependent density functional theory

14:15-14:30 | Open

14:30-14:45 | Open

14:45-15:00 | Open

15:00-15:15 | Open

Parallel Session: ThP2-4 Plasma – August 4 (Thursday) – Fatima Ebrahimi

13:15-13:30 | Contributed talk. A. Ashourvan, Spectral and Pseudospectral Formulation of Eulerian Gyrokinetics in the CGYRO code

13:30-13:45 | Contributed talk. P. Deka, Exponential Integrators for Magnetohydrodynamics

13:45-14:00 | Contributed talk. P. Fuller, Low-to-High confinement (L-H) transition

14:00-14:15 | Contributed talk. J. Gonzalez, Coupling of a Finite Element target model with SOLPS-ITER

14:15-14:30 | Contributed talk. A.S. Joglekar, Unsupervised Discovery of Non-Linear Plasma Physics using Differentiable Kinetic Simulations

14:30-14:45 | Contributed talk. H. Kim, Data-driven low-fidelity models for multi-fidelity Monte Carlo sampling in negative triangularity gyrokinetic simulations

14:45-15:00 | Contributed talk. Z. Lin, Towards Exascale Integrated Simulation of Energetic Particles in Burning Plasmas

15:00-15:15 | Contributed talk. S. Phibanchon, Two-dimensional solitons collision to weakly nonlinear ion acoustic waves with external magnetic field

**15:15-15:45 | Break**

Parallel Session: ThP3-1 Applications to inorganic solids, mostly oxides – August 4 (Thursday) – Chair: Artem R. Oganov

15:45-16:00 | Contributed talk. D. Lamoen, Effect of Ti substitution on the oxygen redox activity in Li2MnO3 as a cathode material for Li-ion batteries: a DFT study

16:00-16:15 | Contributed talk. T. Amano, First principles study of lattice dielectric function

16:15-16:30 | Contributed talk. Y. Ouldhnini, Relationship between Density and Diffusion in Soda-Lime Phosphosilicate Melts

16:30-16:45 | Contributed talk. M. Mobrouk, Quantum chemical parameters of the LnPc2molecules using ab-initio calculations

16:45-17:00 | Contributed talk. F. Xuan, Valley Zeeman effect and Landau levels in transition metal dichalcogenide mono-layers for valleytronics application

17:00-17:15 | Contributed talk. N. Iwahara, Multipolar exchange interaction and complex order

17:15-17:30 | Contributed talk. A. Singh, Small Electron Polarons Formation and Transport in Tantalum Oxynitride

17:30-17:45 | Open

Parallel Session: ThP3-2 Superconductivity – August 4 (Thursday) – Chair: Mehmet Dogan

15:45-16:15 | Invited talk. P. Werner, Superconductivity from local moment fluctuations

16:15-16:45 | Invited talk. K. Held, Nickelate superconductors – a renaissance of the one-band Hubbard model

16:45-17:15 | Invited talk. (**CANCELED**) A. Botana, Electronic structure of low-valence layered nick elates

17:15-17:45 | Invited talk. R. Arita, Ab initiostudy on superconductivity in hydride superconductors

Parallel Session: TP3-3 Dynamical mean field theory – August 4 (Thursday) – Chair: Cyrus Dreyer

15:45-16:15 | Invited talk. A. Hampel, Realistic material modeling utilizing the TRIQS software library

16:15-16:45 | Invited talk. Z. Cheng, Precise ground state of multi-orbital Mott systems via the variational discrete action theory

16:45-17:00 | Contributed talk. S. Acharya, A Theory for Colors of Strongly Correlated Electronic Systems

17:00-17:15 | Contributed talk. E. van Loon, A dual perspective on correlations: local and non-local, one-particle and two-particle

17:15-17:30 | Contributed talk. J. Zang, DMFT Study of Moiré Bilayer Transition Metal Dichalcogenides: Phase Diagram, Resistivity, and Quantum Criticality

17:30-17:45 | Contributed talk. **(CANCELED)** E. Stepanov, Coexisting charge density wave and magnetic instabilities

Parallel Session: ThP3-4 Surface properties and processes – August 4 (Thursday) – Chair: Jim Chelikowsky

15:45-16:00 | Contributed talk. S. Muhammady, Influence of nitrogen dopants and oxygen vacancies on oxygen reduction on tetragonal zirconia (101) surface: A first-principles study

16:00-16:15 | Contributed talk. B. Malonda-Boungou, Structural, electronic and anisotropy properties for oxygen atom and dioxygen molecule adsorbed on clean MnBi and Ta/MnBi films: First-principles calculations.

16:15-16:30 | Contributed talk. B. Lamichhane, First principles study of oxidation resistance of atomically flat Cu(111) surface

16:30-16:45 | Contributed talk. S. Chaudhuri, Computational and spectroscopic characterization of oxygen-terminated diamond (110) surfaces

16:45-17:00 | Contributed talk. J. Shi, Free-Energy Landscape and Isomerization Rates of Au4Clusters at Finite Temperatures

17:00-17:15 | Contributed talk. S. Shirodkar, Non-linear hybrid surface-defect states in defective bismuth selenide

17:15-17:30 | Contributed talk. A. Aditya, Wrinkle Dynamics in Graphene Supported on a Polymer

17:30-17:45 | Contributed talk. L. Mohammed, Cu thin film growth on stepped Si (001) substrates: Molecular dynamics study

17:45-18:00 | Closing Remarks and Greetings from CCP2023 (Chair Yuko Okamoto). Attendees will be asked to exit the parallel sessions breakout rooms and assemble in the “Main Room” for these final comments.

**Program Tracks**

Algorithm development for materials simulations ( Monte Carlo, molecular dynamics, density functionals, etc.) | Planetary materials simulation and planetary modeling ( geodynamics, seismic wave propagation, planetary structure) |

Astrophysics, plasma physics (space, astro and fusion), gravitation, and cosmology | Quantum computation |

Computational physics education | Quantum many-body physics ( lattice models, ground and excited states, quantum criticality, novel methods) |

Fluid dynamics, turbulence, nanofluidics, and magnetohydrodynamics | Soft computing: applications of genetic algorithms, genetic programming, neural networks, and machine learning |

Matter in extreme environments | Soft matter, polymers, and biological physics |

Materials physics ( electronic structure and properties, structure and dynamics, thermodynamics, etc.) | Statistical mechanics and complex systems |

Novel hardware and software paradigms ( GPU computing, cloud computing, exascale and beyond, artificial intelligence) | Superconductivity |

Nuclear physics |