44 citations · 145 across the 9 of their papers we have counts for
6 papers · 1 filter
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…
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…
Exciting determinants in Quantum Monte Carlo: Loading the dice with fast, low memory weights
Verena A. Neufeld, Alex J. W. Thom
High-quality excitation generators are crucial to the effectiveness of Coupled cluster Monte Carlo (CCMC) and full configuration interaction Quantum Monte Carlo (FCIQMC) calculatio…
Large Scale Parallelization in Stochastic Coupled Cluster
James S. Spencer, Verena A. Neufeld, William A. Vigor +2
Coupled cluster theory is a vital cornerstone of electronic structure theory and is being applied to ever-larger systems. Stochastic approaches to quantum chemistry have grown in i…
A study of the dense Uniform Electron Gas with high orders of Coupled Cluster
Verena A. Neufeld, Alex J. W. Thom
We investigate the accuracies of different coupled cluster levels in a finite model solid, the 14 electron spin-non-polarised uniform electron gas. For densities between $\mathrm{r…