| – 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 |