44 citations · 145 across the 9 of their papers we have counts for
10 papers
RLEASE: Reinforcement Learning Efficient Active Space Engine
Etinosa Osaro, Abhishek Mitra, Andrew J. Jenkins +6
Selecting the active space for multireference electronic-structure calculations is a long-standing bottleneck that often requires expert chemical intuition and costly trial-and-err…
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…
Highly accurate electronic structure of metallic solids from coupled-cluster theory with nonperturbative triple excitations
Verena A. Neufeld, Timothy C. Berkelbach
Coupled-cluster theory with single, double, and perturbative triple excitations (CCSD(T)) -- often considered the "gold standard" of main-group quantum chemistry -- is inapplicable…
Ground-state properties of metallic solids from ab initio coupled-cluster theory
Verena A. Neufeld, Hong-Zhou Ye, Timothy C. Berkelbach
Metallic solids are a challenging target for wavefunction-based electronic structure theories and have not been studied in great detail by such methods. Here, we use coupled-cluste…
Accelerating Stochastic Quantum Chemistry
Verena A. Neufeld, Alex J. W. Thom
The convergence of full configuration interaction quantum Monte Carlo (FCIQMC) is accelerated using a quasi-Newton propagation (QN) which can also be applied to coupled cluster Mon…
Making the most of data: Quantum Monte Carlo Post-Analysis Revisited
Tom Ichibha, Kenta Hongo, Ryo Maezono +1
In quantum Monte Carlo (QMC) methods, energy estimators are calculated as the statistical average of the Markov chain sampling of energy estimator along with an associated statisti…