4.7 Article

Ab initio molecular dynamics with noisy forces: Validating the quantum Monte Carlo approach with benchmark calculations of molecular vibrational properties

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 Multidisciplinary Sciences

Unexpectedly high pressure for molecular dissociation in liquid hydrogen by electronic simulation

Guglielmo Mazzola et al.

NATURE COMMUNICATIONS (2014)

Article Chemistry, Physical

Protein Field Effect on the Dark State of 11-cis Retinal in Rhodopsin by Quantum Monte Carlo/Molecular Mechanics

Emanuele Coccia et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Article Chemistry, Physical

Ground- and Excited-State Geometry Optimization of Small Organic Molecules with Quantum Monte Carlo

Riccardo Guareschi et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Article Chemistry, Physical

Optimized Structure and Vibrational Properties by Error Affected Potential Energy Surfaces

Andrea Zen et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)

Article Materials Science, Multidisciplinary

Optimizing large parameter sets in variational quantum Monte Carlo

Eric Neuscamman et al.

PHYSICAL REVIEW B (2012)

Article Chemistry, Physical

Algorithmic differentiation and the calculation of forces by quantum Monte Carlo

Sandro Sorella et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Physics, Fluids & Plasmas

Equation of state of metallic hydrogen from coupled electron-ion Monte Carlo simulations

Miguel A. Morales et al.

PHYSICAL REVIEW E (2010)

Article Multidisciplinary Sciences

Evidence for a first-order liquid-liquid transition in high-pressure hydrogen from ab initio simulations

Miguel A. Morales et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2010)

Review Physics, Condensed Matter

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Paolo Giannozzi et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2009)

Article Physics, Multidisciplinary

Stable liquid hydrogen at high pressure by a novel ab initio molecular-dynamics calculation

Claudio Attaccalite et al.

PHYSICAL REVIEW LETTERS (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 Chemistry, Physical

Energy-consistent pseudopotentials for quantum monte carlo calculations

M. Burkatzki 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 Physics, Multidisciplinary

Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics

Thomas D. Kuhne et al.

PHYSICAL REVIEW LETTERS (2007)

Article Materials Science, Multidisciplinary

Linear scaling electronic structure calculations and accurate statistical mechanics sampling with noisy forces

FR Krajewski et al.

PHYSICAL REVIEW B (2006)

Article Physics, Multidisciplinary

Efficient quantum monte carlo energies for molecular dynamics simulations

JC Grossman et al.

PHYSICAL REVIEW LETTERS (2005)

Article Chemistry, Physical

Anharmonic vibrational properties by a fully automated second-order perturbative approach

V Barone

JOURNAL OF CHEMICAL PHYSICS (2005)

Article Chemistry, Physical

Variational vibrational calculations using high-order anharmonic force fields

G Czakó et al.

MOLECULAR PHYSICS (2004)

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

Ab initio molecular dynamics computation of the infrared spectrum of aqueous uracil

MP Gaigeot et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2003)

Article Chemistry, Physical

Alternative perturbation method for the molecular vibration-rotation problem

P Cassam-Chenaï et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2003)

Article Multidisciplinary Sciences

Liquid-liquid phase transition in compressed hydrogen from first-principles simulations

S Scandolo

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2003)

Article Geochemistry & Geophysics

Composition and temperature of the Earth's core constrained by combining ab initio calculations and seismic data

D Alfè et al.

EARTH AND PLANETARY SCIENCE LETTERS (2002)

Article Chemistry, Physical

Computing forces with quantum Monte Carlo

R Assaraf et al.

JOURNAL OF CHEMICAL PHYSICS (2000)

Article Multidisciplinary Sciences

Physics of iron at Earth's core conditions

A Laio et al.

SCIENCE (2000)