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Title: First Principles Methods: A Perspective from Quantum Monte Carlo

Journal Article · · Entropy
DOI:https://doi.org/10.3390/e16010287· OSTI ID:1134426

Research Organization:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
DE-AC52-07NA27344
OSTI ID:
1134426
Report Number(s):
LLNL-JRNL-641057
Journal Information:
Entropy, Vol. 16, Issue 1; ISSN 1099-4300
Publisher:
MDPI
Country of Publication:
United States
Language:
English

References (111)

Generalized Gradient Approximation Made Simple journal October 1996
Structure of phase III of solid hydrogen journal May 2007
Ground state of solid hydrogen at high pressures journal August 1987
Projector augmented-wave method journal December 1994
Hybrid functionals based on a screened Coulomb potential journal May 2003
Stable Liquid Hydrogen at High Pressure by a Novel Ab Initio Molecular-Dynamics Calculation journal March 2008
Van der Waals density functionals applied to solids journal May 2011
Path-Integral Monte Carlo Simulation of the Warm Dense Homogeneous Electron Gas journal April 2013
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal September 2009
Smooth relativistic Hartree–Fock pseudopotentials for H to Ba and Lu to Hg journal May 2005
Ground-State Structures of Atomic Metallic Hydrogen journal April 2011
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
Ground State of Liquid He 4 journal April 1965
Laser-driven single shock compression of fluid deuterium from 45 to 220 GPa journal January 2009
Path Integral Monte Carlo Calculation of the Deuterium Hugoniot journal August 2000
The calculation of the properties of metallic hydrogen using Monte Carlo journal August 1981
Trial wave functions for high-pressure metallic hydrogen journal July 2008
Towards an assessment of the accuracy of density functional theory for first principles simulations of water. II journal September 2004
Development of a pure diffusion quantum Monte Carlo method using a full generalized Feynman–Kac formula. I. Formalism journal January 1988
A quantum fluid of metallic hydrogen suggested by first-principles calculations journal October 2004
Shock-Induced Transformation of Liquid Deuterium into a Metallic Fluid journal June 2000
Ab initiomolecular dynamics for liquid metals journal January 1993
Towards a predictive first-principles description of solid molecular hydrogen with density functional theory journal May 2013
Unified Approach for Molecular Dynamics and Density-Functional Theory journal November 1985
Molecular physics and chemistry applications of quantum Monte Carlo journal June 1986
Evidence for a first-order liquid-liquid transition in high-pressure hydrogen from ab initio simulations journal June 2010
Equation of State Measurements in Liquid Deuterium to 70 GPa journal November 2001
Alleviation of the Fermion-Sign Problem by Optimization of Many-Body Wave Functions journal March 2007
On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions journal November 2008
Fermion nodes journal June 1991
Efficient pseudopotentials for plane-wave calculations journal January 1991
Hydrogen-helium mixtures in the interiors of giant planets journal January 2007
Time-resolved optical spectroscopy measurements of shocked liquid deuterium journal October 2008
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal July 1996
Challenges for Density Functional Theory journal December 2011
Crystal Structure of Molecular Hydrogen at High Pressure journal February 1995
Density functional theory study of phase IV of solid hydrogen journal June 2012
Interatomic Potentials from First-Principles Calculations: The Force-Matching Method journal June 1994
Structural and Vibrational Properties of Liquid Water from van der Waals Density Functionals journal August 2011
Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond journal September 2007
Van der Waals Density Functional for General Geometries journal June 2004
Norm-conserving Hartree–Fock pseudopotentials and their asymptotic behavior journal January 2005
Diffusion Monte Carlo methods with a fixed number of walkers journal April 2000
Path integrals in the theory of condensed helium journal April 1995
Semiempirical GGA-type density functional constructed with a long-range dispersion correction journal January 2006
Melting Line of Hydrogen at High Pressures journal April 2008
Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes journal August 2009
Twist-averaged boundary conditions in continuum quantum Monte Carlo algorithms journal June 2001
Reptation Quantum Monte Carlo: A Method for Unbiased Ground-State Averages and Imaginary-Time Correlations journal June 1999
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields journal November 1994
Beyond the locality approximation in the standard diffusion Monte Carlo method journal October 2006
The penalty method for random walks with uncertain energies journal May 1999
Modeling Potential Energy Surfaces: From First-Principle Approaches to Empirical Force Fields journal December 2013
Monte-Carlo solution of Schrödinger's equation journal February 1971
Equation of state calculations of hydrogen-helium mixtures in solar and extrasolar giant planets journal January 2013
Absolute Equation of State Measurements on Shocked Liquid Deuterium up to 200 GPa (2 Mbar) journal January 1997
Equation of state of metallic hydrogen from coupled electron-ion Monte Carlo simulations journal February 2010
Optimizing large parameter sets in variational quantum Monte Carlo journal January 2012
Ab Initio van der Waals Interactions in Simulations of Water Alter Structure from Mainly Tetrahedral to High-Density-Like journal December 2011
Quantum Monte Carlo simulations of solids journal January 2001
Molecular Dissociation in Hot, Dense Hydrogen journal February 1996
Phase separation in hydrogen-helium mixtures at Mbar pressures journal January 2009
Monte Carlo simulation of a many-fermion study journal October 1977
Equation of State of the Hydrogen Plasma by Path Integral Monte Carlo Simulation journal October 1994
The solid molecular hydrogens in the condensed phase: Fundamentals and static properties journal April 1980
Backflow correlations for the electron gas and metallic hydrogen journal October 2003
Measurements of the Equation of State of Deuterium at the Fluid Insulator-Metal Transition journal August 1998
Accelerating Quantum Monte Carlo Simulations of Real Materials on GPU Clusters journal January 2012
Fixed‐node quantum Monte Carlo for molecules a) b) journal December 1982
A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions journal May 2000
Chemical accuracy for the van der Waals density functional journal December 2009
Predicting the thermodynamics by using state-dependent interactions journal June 2013
Communication: Energy benchmarking with quantum Monte Carlo for water nano-droplets and bulk liquid water journal June 2013
Crystal structure of atomic hydrogen journal March 1993
Correlated geminal wave function for molecules: An efficient resonating valence bond approach journal October 2004
The properties of hydrogen and helium under extreme conditions journal November 2012
Finite-size effects and Coulomb interactions in quantum Monte Carlo calculations for homogeneous systems with periodic boundary conditions journal January 1996
Ground state of the fermion one-component plasma: A Monte Carlo study in two and three dimensions journal October 1978
Computing the energy of a water molecule using multideterminants: A simple, efficient algorithm journal December 2011
Accelerating the convergence of path integral dynamics with a generalized Langevin equation journal February 2011
The structure of ambient water journal June 2010
Nuclear Quantum Effects in Water journal July 2008
Principal Hugoniot, reverberating wave, and mechanical reshock measurements of liquid deuterium to 400 GPa using plate impact techniques journal April 2004
Liquid-liquid phase transition in compressed hydrogen from first-principles simulations journal March 2003
Finite-Size Error in Many-Body Simulations with Long-Range Interactions journal August 2006
Assessing the accuracy of quantum Monte Carlo and density functional theory for energetics of small water clusters journal June 2012
Use of a Wave Reverberation Technique to Infer the Density Compression of Shocked Liquid Deuterium to 75 GPa journal January 2003
Water — an enduring mystery journal March 2008
Density-functional calculations of the liquid deuterium Hugoniot, reshock, and reverberation timing journal August 2003
Finite-size errors in continuum quantum Monte Carlo calculations journal September 2008
A random‐walk simulation of the Schrödinger equation: H + 3 journal August 1975
Higher-accuracy van der Waals density functional journal August 2010
Experimental measurements of the compressibility, temperature, and light absorption in dense shock-compressed gaseous deuterium journal September 2004
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium journal May 1994
Free energy methods in coupled electron ion Monte Carlo journal December 2011
Coupled Electron-Ion Monte Carlo Calculations of Dense Metallic Hydrogen journal September 2004
Towards an assessment of the accuracy of density functional theory for first principles simulations of water journal January 2004
First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals journal March 2011
Ground State of the Electron Gas by a Stochastic Method journal August 1980
Comparison of Density Functional and MP2 Calculations on the Water Monomer and Dimer journal October 1994
Shock Compression of Quartz to 1.6 TPa: Redefining a Pressure Standard journal November 2009
Self-interaction correction to density-functional approximations for many-electron systems journal May 1981
Computational Methods in Coupled Electron-Ion Monte Carlo Simulations journal September 2005
Ultrahigh-pressure transitions in solid hydrogen journal April 1994
First-principles equation-of-state table of deuterium for inertial confinement fusion applications journal December 2011
Nuclear Quantum Effects and Nonlocal Exchange-Correlation Functionals Applied to Liquid Hydrogen at High Pressure journal February 2013
Perspective on the structure of liquid water journal November 2011
Shock compression of liquid deuterium up to 109 GPa journal March 2005
Multideterminant Wave Functions in Quantum Monte Carlo journal June 2012
Improved Scaling for Quantum Monte Carlo on Insulators journal January 2011
Calculation of a Deuterium Double Shock Hugoniot from Ab Initio Simulations journal December 2001

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