PyQMC: An all-Python real-space quantum Monte Carlo module in PySCF (original) (raw)

QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids

Jeongnim Kim

Journal of physics. Condensed matter : an Institute of Physics journal, 2018

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QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo

Brenda Rubenstein

The Journal of Chemical Physics, 2020

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Computational methods in Coupled Electron-Ion Monte Carlo

David Ceperley

2005

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TurboRVB: A many-body toolkit for ab initio electronic simulations by quantum Monte Carlo

Matteo Barborini

The Journal of Chemical Physics

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QUEST: QUantum Electron Simulation Toolbox

Christopher Varney

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NECI: N-Electron Configuration Interaction with an emphasis on state-of-the-art stochastic methods

Dr. Nike Dattani

The Journal of Chemical Physics

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The Coupled Electron-Ion Monte Carlo Method

David Ceperley

Lecture Notes in Physics, 2006

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Embracing a new era of highly efficient and productive quantum Monte Carlo simulations

Jeongnim Kim

Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis, 2017

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QWalk: A quantum Monte Carlo program for electronic structure

Michal Bajdich

Journal of Computational Physics, 2009

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Subsampling the core region, towards efficient all-electron Monte Carlo calculations in molecules

Roland Assaraf

HAL (Le Centre pour la Communication Scientifique Directe), 2020

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Electronic structure quantum Monte Carlo

Michal Bajdich

Acta Physica Slovaca. Reviews and Tutorials, 2000

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Electron pair localization function: A practical tool to visualize electron localization in molecules from quantum Monte Carlo data

Patrick Chaquin

The Journal of Chemical Physics, 2004

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Zori 1.0: A parallel quantum Monte Carlo electronic structure package

Dominik Domin

Journal of Computational Chemistry, 2005

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Quantum Monte Carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond

Anthony Scemama, Michel Caffarel

Journal of Computational Chemistry, 2013

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Quantum Monte Carlo algorithms for electronic structure at the petascale; the Endstation project

David Ceperley, Ashok Srinivasan, Michal Bajdich

Journal of Physics: Conference Series, 2008

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Quantum Monte Carlo modeling of the spherically averaged structure factor of a many-electron system

Rene Gaudoin

Physical Review B, 2007

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Quantum Monte Carlo modelling of the spherically averaged structure factor of a many-electron system

Rene Gaudoin

2006

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Evaluating two-electron-repulsion integrals over arbitrary orbitals using zero variance Monte Carlo: Application to full configuration interaction calculations with Slater-type orbitals

Michel Caffarel

The Journal of Chemical Physics

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The Valence-Bond Quantum Monte Carlo Method

Dominik Domin

Elsevier eBooks, 2022

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Quantification of electron correlation for approximate quantum calculations

Shunyue Yuan

2022

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CPMC-Lab: A Matlab package for Constrained Path Monte Carlo calculations

Huy Nguyen

Computer Physics Communications, 2014

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Fast and scalable quantum Monte Carlo simulations of electron-phonon models

Benjamin Cohen-Stead

Physical Review E

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Quantum Monte Carlo with Jastrow-valence-bond wave functions

Cyrus Umrigar

The Journal of Chemical Physics, 2011

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