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。Kinetic energy classification and smoothing for compact B-spline basis sets in quantum Monte Carlo
Jaron T. Krogel et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids
Jeongnim Kim et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2018)
Phase Diagram of Hydrogen and a Hydrogen-Helium Mixture at Planetary Conditions by Quantum Monte Carlo Simulations
Guglielmo Mazzola et al.
PHYSICAL REVIEW LETTERS (2018)
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)
A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface
Theodoros Tsatsoulis et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Shape and energy consistent pseudopotentials for correlated electron systems
J. R. Trail et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Diffusion quantum Monte Carlo calculations of SrFeO3 and LaFeO3
Juan A. Santana et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Quantitative estimation of localization errors of 3d transition metal pseudopotentials in diffusion Monte Carlo
Allison L. Dzubak et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Magnitude of pseudopotential localization errors in fixed node diffusion quantum Monte Carlo
Jaron T. Krogel et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
MnNiO3 revisited with modern theoretical and experimental methods
Allison L. Dzubak et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Accurate barrier heights using diffusion Monte Carlo
Kittithat Krongchon et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Investigation of a Quantum Monte Carlo Protocol To Achieve High Accuracy and High-Throughput Materials Formation Energies
Kayahan Saritas et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Fully Quantum Description of the Zundel Ion: Combining Variational Quantum Monte Carlo with Path Integral Langevin Dynamics
Felix Mouhat et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Advanced capabilities for materials modelling with QUANTUM ESPRESSO
P. Giannozzi et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2017)
Carbon nanotubes as excitonic insulators
Daniele Varsano et al.
NATURE COMMUNICATIONS (2017)
Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods
Mario Motta et al.
PHYSICAL REVIEW X (2017)
Accuracy of ab initio electron correlation and electron densities in vanadium dioxide
Ilkka Kylanpaa et al.
PHYSICAL REVIEW MATERIALS (2017)
Electronic properties of doped and defective NiO: A quantum Monte Carlo study
Hyeondeok Shin et al.
PHYSICAL REVIEW MATERIALS (2017)
Fixed-node diffusion Monte Carlo description of nitrogen defects in zinc oxide
Jaehyung Yu et al.
PHYSICAL REVIEW B (2017)
Quantum Monte Carlo study of the energetics of the rutile, anatase, brookite, and columbite TiO2 polymorphs
John Trail et al.
PHYSICAL REVIEW B (2017)
Nature of the metallization transition in solid hydrogen
Sam Azadi et al.
PHYSICAL REVIEW B (2017)
Noncovalent Interactions by Quantum Monte Carlo
Matus Dubecky et al.
CHEMICAL REVIEWS (2016)
Diffusion Monte Carlo Perspective on the Spin-State Energetics of [Fe(NCH)6]2+
Maria Fumanal et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Phase stability of TiO2 polymorphs from diffusion Quantum Monte Carlo
Ye Luo et al.
NEW JOURNAL OF PHYSICS (2016)
Discovering correlated fermions using quantum Monte Carlo
Lucas K. Wagner et al.
REPORTS ON PROGRESS IN PHYSICS (2016)
Pseudopotentials for quantum Monte Carlo studies of transition metal oxides
Jaron T. Krogel et al.
PHYSICAL REVIEW B (2016)
Trail-Needs pseudopotentials in quantum Monte Carlo calculations with plane-wave/blip basis sets
N. D. Drummond et al.
PHYSICAL REVIEW B (2016)
Evidence for stable square ice from quantum Monte Carlo
Ji Chen et al.
PHYSICAL REVIEW B (2016)
Boosting the accuracy and speed of quantum Monte Carlo: Size consistency and time step
Andrea Zen et al.
PHYSICAL REVIEW B (2016)
Comparison of polynomial approximations to speed up planewave-based quantum Monte Carlo calculations
William D. Parker et al.
JOURNAL OF COMPUTATIONAL PHYSICS (2015)
Shock Response and Phase Transitions of MgO at Planetary Impact Conditions
Seth Root et al.
PHYSICAL REVIEW LETTERS (2015)
Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions
Anouar Benali et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Accelerating Quantum Monte Carlo Simulations of Real Materials on GPU Clusters
Kenneth P. Esler et al.
COMPUTING IN SCIENCE & ENGINEERING (2012)
Diffusion quantum Monte Carlo study of the equation of state and point defects in aluminum
Randolph Q. Hood et al.
PHYSICAL REVIEW B (2012)
Continuum variational and diffusion quantum Monte Carlo calculations
R. J. Needs et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2010)
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2009)
Alleviation of the fermion-sign problem by optimization of many-body wave functions
C. J. Umrigar et al.
PHYSICAL REVIEW LETTERS (2007)
Optimized nonorthogonal localized orbitals for linear scaling quantum Monte Carlo calculations
FA Reboredo et al.
PHYSICAL REVIEW B (2005)
Efficient localized basis set for quantum Monte Carlo calculations on condensed matter -: art. no. 161101
D Alfè et al.
PHYSICAL REVIEW B (2004)
Linear-scaling quantum Monte Carlo technique with non-orthogonal localized orbitals
D Alfè et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2004)
Linear-scaling quantum Monte Carlo calculations
AJ Williamson et al.
PHYSICAL REVIEW LETTERS (2001)
Quantum Monte Carlo simulations of solids
WMC Foulkes et al.
REVIEWS OF MODERN PHYSICS (2001)