Stochastic effective core potentials, improving efficiency using a spin-dependent core definition-Reference-Cited by-同舟云学术

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Stochastic effective core potentials, improving efficiency using a spin-dependent core definition

Published:2022 Issue:27 Volume:24 Page:16687-16693
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Feldt Jonas¹^ORCID,Bienvenu Antoine¹,Assaraf Roland¹

Affiliation:

1. Laboratoire de Chimie Théorique – UMR7616, Sorbonne Université & CNRS, 75005 Paris, France

Abstract

Numerically cheap single-core subsamplings are used in variational Monte Carlo as an exact effective core potential. We introduced a spin-dependent core definition which allows additionally to restrict the main dynamics to the valence region.

Funder

Deutsche Forschungsgemeinschaft

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP01357F

Reference14 articles.

1. Stochastic Effective Core Potentials, toward Efficient Quantum Monte Carlo Simulations of Molecules with Large Atomic Numbers

2. J.Feldt and C.Filippi , Quantum Chemistry and Dynamics of Excited States , John Wiley & Sons, Ltd , 2020 , pp. 247–275

3. Computing the energy of a water molecule using multideterminants: A simple, efficient algorithm

4. Simple formalism for efficient derivatives and multi-determinant expansions in quantum Monte Carlo

5. Optimizing the Energy with Quantum Monte Carlo: A Lower Numerical Scaling for Jastrow–Slater Expansions

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