The electronic abstract book can be found at here. (The updated schedule is not included.)
Friday, July 24, 2026
S-1
Hands-on Session
H-1 17:00–18:00
SAI
Saturday, July 25, 2026
S-2
Session Chair: Weihai Fang (Beijing Normal University)
L-1 08:30–09:10
Nancy Makri (University of Illinois at Urbana-Champaign)
Numerically Exact Real-Time Path Integral Methods for Quantum Dynamics
L-2 09:10–09:50
Victor Batista (Yale University)
Quantum Machine Learning in Chemistry
S-3
Session Chair: Jiushu Shao (Beijing Normal University)
L-3 10:20–11:00
Jianshu Cao (MIT)
Polariton Chemistry: Quantum Control with Cavity Photons
L-4 11:00–11:40
Dmitry Shalashilin (University of Leeds)
Electrophore Model for Dissociation of Molecules After Electron Impact in Plasma
S-4
Session Chair: Wenjian Liu (Shandong University)
L-5 13:30–14:10
Weinan E (Peking University)
Large atomistic models: from DPA-1 to DPA-4
L-6 14:10–14:50
Mark Tuckerman (New York University)
From Quantum Statistics to Dynamics: Machine learning and other algorithms for quantum simulation via path integrals
S-5
Session Chair: Xiaodong Wen (Institute of Coal Chemistry, Chinese Academy of Sciences)
L-7 15:20–16:00
Xin Xu (Fudan University)
Efficient Pair-Density Functional Theory for Complex Molecular Systems
L-8 16:00–16:40
Andreas Savin (CNRS and Sorbonne University)
Correction of the Basis Set Error Due to the Absence of the Electron-Electron Cusp in the Wave Function by Using an Adiabatic Correction
S-6
Session Chair: Basile Curchod (University of Bristol)
H-2 17:00–17:30
hNaF
H-3 17:30–18:00
DeepPotential
Sunday, July 26, 2026
S-7
Session Chair: Hong Jiang (Peking University)
L-9 08:30–09:10
Matthias Scheffler (The NOMAD Laboratory at BIFOLD, TU Berlin)
Interpretable AI with Quantified Trust for the Discovery of Energy Materials
L-10 09:10–09:50
Reinhard Maurer (University of Goettingen & University of Vienna)
Ultrafast Dynamics at Surfaces with Machine Learning Surrogates
S-8
Session Chair: Wei Hu (University of Science and Technology of China)
L-11 10:20–11:00
Shuhua Li (Nanjing University)
Equation-of-motion Block-correlated Coupled Cluster Methods as Electronic Structure Drivers for Nonadiabatic Dynamics Simulations
L-12 11:00–11:40
Seiichiro Ten-no (Kobe University)
Recent Advances of Projective Transcorrelation Theory
H-4 11:40–12:10
PySCF
S-9
Session Chair: Haobin Wang (University of Colorado Denver)
L-13 14:00–14:40
Tucker Carrington (Queen's University)
Using a product contracted basis and optimised collocation points to solve the Schroedinger equation
L-14 14:40–15:20
Rachel Crespo-Otero (University College of London)
Understanding excited state processes in molecular crystals
S-10
Session Chair: Jiali Gao (Shenzhen Bay Laboratory)
H-5 15:50–16:30
Chen Li (Peking University)
New Perspective into Delocalization Error and Strong Correlation Error in Density Functional Approximations
H-6 16:30–17:10
Jian Liu (Peking University)
PSiQMD
H-7 17:10–17:40
D. V. Makhov (University of Leeds)
Direct simulations of ultrafast molecular dynamics with ab initio multiple cloning approach
Monday, July 27, 2026
S-11
Session Chair: Yajun Liu (Beijing Normal University, Zhuhai)
L-15 08:30–09:10
Weitao Yang (Duke University)
From Functional Approximations to Excited State Theory and Computation in DFT
L-16 09:10–09:50
Jiali Gao (Shenzhen Bay Laboratory)
The One-Determines-All (ODA) Principle of MSDFT and the Design of Approximate Matrix Functionals
S-12
Session Chair: Run Long (Beijing Normal University)
L-17 10:20–11:00
Leeor Kronik (Weizmann Institute of Science)
Advances in Optical Spectroscopy from Density Functional Theory
L-18 11:00–11:40
Zhenggang Lan (South China Normal University)
Ab Initio Simulation of Ultrafast Spectroscopy and Nonadiabatic Dynamics in Polyatomic Molecules
H-8 11:40–12:10
Bingbing Suo (Northwest University, China)
BDF in The Dawn of AGI Era: New Development and Pespective
S-13
Session Chair: Andrey Vasenko (HSE University)
L-19 14:00–14:40
Piotr Piecuch (Michigan State University)
H3+ Formation from Methyl Halogens and Pseudohalogens: Experiment, Theory, and Governing Factors
L-20 14:40–15:20
Federica Agostini (Sorbonne University)
Theory and Simulations of Ultrafast Processes in Molecules
S-14
Session Chair: Xuefei Xu (Tsinghua University)
L-21 15:50–16:30
Seogjoo J. Jang (City University of New York - Queens College)
New Theoretical Advances Towards First Principles Calculation of Fermi’s Golden Rule Rates for Nonadiabatic Transitions
L-22 16:30–17:10
Akira Nakayama (The University of Tokyo)
Molecular Insight into the Adsorption and Conversion at the Liquid/Solid-Oxide Interface
H-9 17:10–17:40
Wei Hu (University of Science and Technology of China)
Discontinuous Galerkin Hartree-Fock: Predicting Accurate Electronic Structures of Complex Metallic Systems with Millions of Atoms on Exascale Sunway Supercomputer
Tuesday, July 28, 2026
S-15
Session Chair: Mark Tuckerman (New York University)
L-23 08:30–09:10
Dong Hui Zhang (Dalian Institute of Chemical Physics, CAS)
Water Clusters and Bulk Simulations with an Accurate Universal Potential
L-24 09:10–09:50
Francesco Paesani (University of California, San Diego)
From Water to Biomolecules: Data-Driven Many-Body Potentials for Predictive Molecular Simulations
S-16
Session Chair: Ganglong Cui (Beijing Normal University)
L-25 10:20–11:00
Zhigang Shuai (The Chinese University of Hong Kong - Shenzhen)
Time-Dependent DMRG for Quantum Dynamics
L-26 11:00–11:40
Daniel Escudero (KU Leuven)
Quantum Chemical and Dynamical Simulations to Unravel Complex Photophysics
S-17
Session Chair: Yunlong Xiao (Peking University)
L-27 14:00–14:40
Trond Saue (CNRS/Université de Toulouse)
Quantum Electrodynamics for Chemistry
L-28 14:40–15:20
Christoph van Wüllen (TU Kaiserslautern)
Quasi-Relativistic (Two-Component) Hamiltonians
S-18
Session Chair: Bingbing Suo (Northwest University, China)
L-29 15:50–16:30
Garnet Chan (California Institute of Technology)
Towards Reaction Mechanism Discovery in Biological Systems
L-30 16:30–17:10
Xiaosong Li (University of Washington)
Breaking the Quadrillion Determinant Barrier in Numerically Exact Configuration Interaction
S-Poster
Session Chair: Eberhard K. U. Gross (Hebrew University of Jerusalem & Tsientang Institute for Advanced Study, Hangzhou)
S-Poster 17:10–18:00
Poster Session Floor B2 of Build C, CCME
Wednesday, July 29, 2026
S-19
Session Chair: Chen Li (Peking University)
L-31 08:30–09:10
Frank Neese (Max Planck Institut für Kohlenforschung)
New Developments in the Quantum Chemistry of Open Shell Systems
L-32 09:10–09:50
Wenjian Liu (Shandong University)
Size-Extensive General-Model-Space Many-Body Theories
S-20
Session Chair: Hui Li (Jilin University)
L-33 10:20–11:00
Eli Pollak (Weizmann Institute of Science)
The Semiclassical Route to Ab Initio Quantum Dynamics
L-34 11:00–11:40
Nandini Ananth (Cornell University)
Excited State Charge and Energy Transfer Mechanisms from Modern Semiclassical Theory
S-21
Session Chair: William Glover (NYU Shanghai)
L-35 14:00–14:40
Michele Ceotto (Università degli Studi di Milano)
Non-adiabatic Semiclassical Molecular Dynamics
L-36 14:40–15:20
Fabien Gatti (CNRS and Université Bourgogne Europe)
Quantum Dynamics with the Multi-Configuration Time-Dependent Hartree(MCTDH) Method
S-22
Session Chair: Elise Dumont (Université Côte d'Azur)
L-37 15:50–16:30
Basile Curchod (University of Bristol)
Describing Photoexcitation in Nonadiabatic Molecular Dynamics
L-38 16:30–17:10
Eberhard K. U. Gross (Hebrew University of Jerusalem & Tsientang Institute for Advanced Study, Hangzhou)
The Exact Factorization, A Universal Approach to Non-Adiabaticity
Updated 2026-07-26.