4.7 Article

Space-warp coordinate transformation for efficient ionic force calculations in quantum Monte Carlo

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Physical

Energy Derivatives in Real-Space Diffusion Monte Carlo

Jesse van Rhijn et al.

Summary: In this work, unbiased and finite-variance estimators of energy derivatives for real-space diffusion Monte Carlo calculations within the fixed-node approximation are presented. The derivative d(lambda)E is shown to be consistent with the energy dependence E(lambda) computed with the same time step. The issue of divergent variance of derivatives related to variations of the nodes of the wave function is addressed through regularization techniques and demonstrated using a particle-in-a-box toy model.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022)

Article Chemistry, Physical

Toward quantum Monte Carlo forces on heavier ions: Scaling properties

Juha Tiihonen et al.

Summary: The study evaluates the accuracy and computational cost of Quantum Monte Carlo (QMC) forces, finding that the force uncertainty grows more rapidly as the effective pseudopotential valence charge Z(eff) increases, with a best case cost scaling relationship of approximately Z(eff)^(6.5(3)) for diffusion Monte Carlo. Additionally, the accessible system size decreases with decreasing Z(eff), regardless of model assumptions or the use of variance-reduction techniques.

JOURNAL OF CHEMICAL PHYSICS (2021)

Article Chemistry, Physical

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

Kousuke Nakano et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Article Nanoscience & Nanotechnology

A light weight regularization for wave function parameter gradients in quantum Monte Carlo

Shivesh Pathak et al.

AIP ADVANCES (2020)

Article Chemistry, Physical

All-Electron Quantum Monte Carlo with Jastrow Single Determinant Ansatz: Application to the Sodium Dimer

Kousuke Nakano et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)

Article Chemistry, Medicinal

New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community

Benjamin P. Pritchard et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)

Article Chemistry, Multidisciplinary

Software update: the ORCA program system, version 4.0

Frank Neese

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)

Article Chemistry, Physical

Benchmarks and Reliable DFT Results for Spin Gaps of Small Ligand Fe(II) Complexes

Suhwan Song et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

Article Multidisciplinary Sciences

Fast and accurate quantum Monte Carlo for molecular crystals

Andrea Zen et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2018)

Article Chemistry, Physical

A new generation of effective core potentials from correlated calculations: 2nd row elements

M. Chandler Bennett et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

Article Chemistry, Physical

Shape and energy consistent pseudopotentials for correlated electron systems

J. R. Trail et al.

JOURNAL OF CHEMICAL PHYSICS (2017)

Article Multidisciplinary Sciences

New Insight into the Ground State of FePc: A Diffusion Monte Carlo Study

Tom Ichibha et al.

SCIENTIFIC REPORTS (2017)

Article Chemistry, Physical

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

Claudia Filippi et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

Article Physics, Multidisciplinary

Phase stability of TiO2 polymorphs from diffusion Quantum Monte Carlo

Ye Luo et al.

NEW JOURNAL OF PHYSICS (2016)

Article Physics, Multidisciplinary

Quantum Monte Carlo Calculation of the Binding Energy of Bilayer Graphene

E. Mostaani et al.

PHYSICAL REVIEW LETTERS (2015)

Article Multidisciplinary Sciences

Quantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressures

N. D. Drummond et al.

NATURE COMMUNICATIONS (2015)

Article Chemistry, Physical

Practical Schemes for Accurate Forces in Quantum Monte Carlo

S. Moroni et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)

Article Computer Science, Software Engineering

The Tapenade Automatic Differentiation Tool: Principles, Model, and Specification

Laurent Hascoet et al.

ACM TRANSACTIONS ON MATHEMATICAL SOFTWARE (2013)

Article Chemistry, Physical

Algorithmic differentiation and the calculation of forces by quantum Monte Carlo

Sandro Sorella et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Chemistry, Physical

Photoisomerization of Model Retinal Chromophores: Insight from Quantum Monte Carlo and Multiconfigurational Perturbation Theory

Omar Valsson et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

Article Chemistry, Physical

Resonating valence bond wave function with molecular orbitals: Application to first-row molecules

Mariapia Marchi et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Article Chemistry, Physical

Quantum Monte Carlo study of porphyrin transition metal complexes

Jun Koseki et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Materials Science, Multidisciplinary

Total forces in the diffusion Monte Carlo method with nonlocal pseudopotentials

A. Badinski et al.

PHYSICAL REVIEW B (2008)

Article Chemistry, Physical

Weak binding between two aromatic rings: Feeling the van der Waals attraction by quantum Monte Carlo methods

Sandro Sorella et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Physics, Multidisciplinary

Alleviation of the fermion-sign problem by optimization of many-body wave functions

C. J. Umrigar et al.

PHYSICAL REVIEW LETTERS (2007)

Article Chemistry, Physical

Energetics and dipole moment of transition metal monoxides by quantum Monte Carlo

Lucas K. Wagner et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Physics, Fluids & Plasmas

All-electron quantum Monte Carlo calculations for the noble gas atoms He to Xe

A Ma et al.

PHYSICAL REVIEW E (2005)

Article Chemistry, Physical

Zero-variance zero-bias principle for observables in quantum Monte Carlo: Application to forces

R Assaraf et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Chemistry, Physical

Geminal wave functions with Jastrow correlation: A first application to atoms

M Casula et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Chemistry, Physical

Computing forces with quantum Monte Carlo

R Assaraf et al.

JOURNAL OF CHEMICAL PHYSICS (2000)