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An accelerated linear method for optimizing non-linear wavefunctions in variational Monte Carlo

scientific article published on 01 January 2020

Automated reaction kinetics and network exploration (Arkane): A statistical mechanics, thermodynamics, transition state theory, and master equation software

artículo científico publicado en 2023

Cheap and Near Exact CASSCF with Large Active Spaces.

artículo científico publicado en 2017

Combining Internally Contracted States and Matrix Product States To Perform Multireference Perturbation Theory.

artículo científico publicado en 2017

Efficient Evaluation of Two-Center Gaussian Integrals in Periodic Systems

artículo científico publicado en 2021

Excited States of Methylene, Polyenes, and Ozone from Heat-Bath Configuration Interaction.

artículo científico publicado en 2018

Excited states using semistochastic heat-bath configuration interaction

artículo científico publicado en 2017

Externally Corrected CCSD with Renormalized Perturbative Triples (R-ecCCSD(T)) and the Density Matrix Renormalization Group and Selected Configuration Interaction External Sources

scientific article published on 21 May 2021

Fast semistochastic heat-bath configuration interaction

artículo científico publicado en 2018

Improved Speed and Scaling in Orbital Space Variational Monte Carlo

scientific article published on 27 November 2018

Multireference configuration interaction and perturbation theory without reduced density matrices

scientific article published on 01 December 2019

Multistate Complete-Active-Space Second-Order Perturbation Theory Based on Density Matrix Renormalization Group Reference States.

artículo científico publicado en 2017

Near-exact nuclear gradients of complete active space self-consistent field wave functions

artículo científico publicado en 2022

One-Step Treatment of Spin-Orbit Coupling and Electron Correlation in Large Active Spaces.

artículo científico publicado en 2017

Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory. ⬇️

artículo científico publicado en 2017

Symmetry-Projected Jastrow Mean-Field Wave Function in Variational Monte Carlo

scientific article published on 18 April 2019

Taming the Sign Problem in Auxiliary-Field Quantum Monte Carlo Using Accurate Wave Functions

scientific article published on 07 July 2021

The Ground State Electronic Energy of Benzene

artículo científico publicado en 2020

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