171 citations · 188 across the 7 of their papers we have counts for
8 papers
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…
The Convergence Frontier: Integrating Machine Learning and High Performance Quantum Computing for Next-Generation Drug Discovery
Narjes Ansari, César Feniou, Nicolaï Gouraud +13
Integrating quantum mechanics into drug discovery marks a decisive shift from empirical trial-and-error toward quantitative precision. However, the prohibitive cost of ab initio mo…
A many-body characterization of the fundamental gap in monolayer CrI
Daniel Staros, Abdulgani Annaberdiyev, Kevin Gasperich +3
The many-body fixed-node and fixed-phase spin-orbit Diffusion Monte Carlo (DMC) methods are applied to accurately predict the fundamental gap of monolayer CrI - the first exper…
Pushing the Accuracy Limit of Foundation Neural Network Models with Quantum Monte Carlo Forces and Path Integrals
Anouar Benali, Thomas Plé, Olivier Adjoua +18
We propose an end-to-end integrated strategy to produce highly accurate quantum chemistry (QC) synthetic datasets (energies and forces) aimed at deriving Foundation Machine Learnin…
Systematic Improvement of Quantum Monte Carlo Calculations in Transition Metal Oxides: sCI-Driven Wavefunction Optimization for Reliable Band Gap prediction
Hyeondeok Shin, Kevin Gasperich, Tomas Rojas +3
Accurate determination of electronic properties of correlated oxides remains a significant challenge for computational theory. Traditional Hubbard-corrected density functional theo…
Towards a Systematic Improvement of the Fixed-Node Approximation in Diffusion Monte Carlo for Solids -- A Case Study In Diamond
Anouar Benali, Kevin Gasperich, Kenneth D. Jordan +9
While Diffusion Monte Carlo (DMC) is in principle an exact stochastic method for \textit{ab initio} electronic structure calculations, in practice the fermionic sign problem necess…
Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs
Yann Garniron, Thomas Applencourt, Kevin Gasperich +16
\textsc{Quantum Package} is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determina…
Spin-adapted selected configuration interaction in a determinant basis
Vijay Gopal Chilkuri, Thomas Applencourt, Kevin Gasperich +2
Selected configuration interaction (SCI) methods, when complemented with a second-order perturbative correction, provide near full configuration interaction (FCI) quality energies…