– 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


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 ]


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


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


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 cosmologyQuantum computation
Computational physics educationQuantum many-body physics
(lattice models, ground and excited states, quantum criticality, novel methods)
Fluid dynamics, turbulence, nanofluidics, and magnetohydrodynamicsSoft computing: applications of genetic algorithms, genetic programming, neural networks, and machine learning
Matter in extreme environmentsSoft 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)
Nuclear physics