18 citations · 54 across the 12 of their papers we have counts for
13 papers
THEMol dataset: Torsion, Hessian, and Energy of Molecules
Jiashu Liang, Tianze Zheng, Yu Xia +13
We present THEMol (Torsion, Hessian, Energy of Molecules), a massive open-source collection of quantum mechanical properties tailored for closed-shell organic molecules, with up to…
TDDFT Gradients and Nonadiabatic Couplings with Minimal Auxiliary Basis Set Approximation for Fewest-Switches Surface Hopping Dynamics
Cheng Fan, Zhichen Pu, Zehao Zhou +3
The electronic structure calculations remain a major bottleneck in ab initio nonadiabatic molecular dynamics. We develop an efficient TDDFT-based FSSH implementation in the GPU4PyS…
Agentic Discovery of Exchange-Correlation Density Functionals
Titouan Duston, Jiashu Liang, Yuanheng Wang +6
The development of accurate exchange-correlation (XC) functionals remains a longstanding challenge in density functional theory (DFT). The vast majority of XC functionals have been…
The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project
Qiming Sun, Matthew R Hermes, Xiaojie Wu +100
Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum…
Implementation of the multigrid Gaussian-Plane-Wave algorithm with GPU acceleration in PySCF
Rui Li, Xing Zhang, Qiming Sun +3
We introduce a GPU-accelerated multigrid Gaussian-Plane-Wave density fitting (FFTDF) approach for efficient Fock builds and nuclear gradient evaluations within Kohn-Sham density fu…
AInsteinBench: Benchmarking Coding Agents on Scientific Repositories
Titouan Duston, Shuo Xin, Yang Sun +26
We introduce AInsteinBench, a large-scale benchmark for evaluating whether large language model (LLM) agents can operate as scientific computing development agents within real rese…
Analytical Excited-State Gradients and Derivative Couplings in TDDFT with Minimal Auxiliary Basis Set Approximation and GPU Acceleration
Zhichen Pu, Xiaojie Wu, Yuanheng Wang +5
Calculating excited-state gradients and derivative couplings using time-dependent density functional theory (TDDFT) remains a computationally demanding task. An efficient variant,…
Bridging Quantum Mechanics to Liquid Properties via a Universal Organic Force Field
Tianze Zheng, Xingyuan Xu, Zhi Wang +10
Molecular dynamics simulations are essential tools for unraveling atomic-level insights into the structure and behavior of condensed-phase systems. However, the universal and accur…
Designing quantum chemistry algorithms with just-in-time compilation
Xiaojie Wu, Qiming Sun, Yuanheng Wang
We introduce just-in-time (JIT) compilation to the integral kernels for Gaussian-type orbitals (GTOs) to enhance the efficiency of electron repulsion integral computations. For Cou…
Fast and Scalable GPU-Accelerated Quantum Chemistry for Periodic Systems with Gaussian Orbitals: Implementation and Hybrid Density Functional Theory Calculations
Yuanheng Wang, Diptarka Hait, Pablo A. Unzueta +2
Efficient hybrid DFT simulations of solid state materials would be extremely beneficial for computational chemistry and materials science, but is presently bottlenecked by difficul…
Extending GPU-Accelerated Gaussian Integrals in the TeraChem Software Package to f Type Orbitals: Implementation and Applications
Yuanheng Wang, Diptarka Hait, K. Grace Johnson +4
The increasing availability of GPUs for scientific computing has prompted interest in accelerating quantum chemical calculations through their use. The complexity of integral kerne…
Prediction of Photodynamics of 200 nm Excited Cyclobutanone with Linear Response Electronic Structure and Ab Initio Multiple Spawning
Diptarka Hait, Dean Lahana, O. Jonathan Fajen +6
Simulations of photochemical reaction dynamics have been a challenge to the theoretical chemistry community for some time. In an effort to determine the predictive character of cur…
Hybrid Quantum-Classical Boson Sampling Algorithm for Molecular Vibrationally Resolved Electronic Spectroscopy with Duschinsky Rotation and Anharmonicity
Yuanheng Wang, Jiajun Ren, Weitang Li +1
Using a photonic quantum computer for boson sampling has been demonstrated a tremendous advantage over classical supercomputers. It is highly desirable to develop boson sampling al…