First Principles Methods: A Perspective from Quantum Monte Carlo

Modeling Potential Energy Surfaces: From First-Principle Approaches to Empirical Force Fields

(2013) Pietro Ballone   Entropy

Communication: Energy benchmarking with quantum Monte Carlo for water nano-droplets and bulk liquid water

(2013) D. Alfè et al.   JOURNAL OF CHEMICAL PHYSICS

Predicting the thermodynamics by using state-dependent interactions

(2013) Giuseppe D'Adamo et al.   JOURNAL OF CHEMICAL PHYSICS

Equation of state calculations of hydrogen-helium mixtures in solar and extrasolar giant planets

(2013) Burkhard Militzer   PHYSICAL REVIEW B

Towards a predictive first-principles description of solid molecular hydrogen with density functional theory

(2013) Miguel A. Morales et al.   PHYSICAL REVIEW B

Path-Integral Monte Carlo Simulation of the Warm Dense Homogeneous Electron Gas

(2013) Ethan W. Brown et al.   PHYSICAL REVIEW LETTERS

Nuclear Quantum Effects and Nonlocal Exchange-Correlation Functionals Applied to Liquid Hydrogen at High Pressure

(2013) Miguel A. Morales et al.   PHYSICAL REVIEW LETTERS

Assessing the accuracy of quantum Monte Carlo and density functional theory for energetics of small water clusters

(2012) M. J. Gillan et al.   JOURNAL OF CHEMICAL PHYSICS

Multideterminant Wave Functions in Quantum Monte Carlo

(2012) Miguel A. Morales et al.   Journal of Chemical Theory and Computation

Optimizing large parameter sets in variational quantum Monte Carlo

(2012) Eric Neuscamman et al.   PHYSICAL REVIEW B

Density functional theory study of phase IV of solid hydrogen

(2012) Chris J. Pickard et al.   PHYSICAL REVIEW B

The properties of hydrogen and helium under extreme conditions

(2012) Jeffrey M. McMahon et al.   REVIEWS OF MODERN PHYSICS

Perspective on the structure of liquid water

(2011) A. Nilsson et al.   CHEMICAL PHYSICS

Challenges for Density Functional Theory

(2011) Aron J. Cohen et al.   CHEMICAL REVIEWS

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

(2011) Bryan K. Clark et al.   JOURNAL OF CHEMICAL PHYSICS

Accelerating the convergence of path integral dynamics with a generalized Langevin equation

(2011) Michele Ceriotti et al.   JOURNAL OF CHEMICAL PHYSICS

Structural and Vibrational Properties of Liquid Water from van der Waals Density Functionals

(2011) Cui Zhang et al.   Journal of Chemical Theory and Computation

First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals

(2011) Cui Zhang et al.   Journal of Chemical Theory and Computation

Ab Initio van der Waals Interactions in Simulations of Water Alter Structure from Mainly Tetrahedral to High-Density-Like

(2011) Andreas Møgelhøj et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Free energy methods in coupled electron ion Monte Carlo

(2011) Elisa Liberatore et al.   MOLECULAR PHYSICS

First-principles equation-of-state table of deuterium for inertial confinement fusion applications

(2011) S. X. Hu et al.   PHYSICAL REVIEW B

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

Ground-State Structures of Atomic Metallic Hydrogen

(2011) Jeffrey M. McMahon et al.   PHYSICAL REVIEW LETTERS

Improved Scaling for Quantum Monte Carlo on Insulators

(2011) Kapil Ahuja et al.   SIAM JOURNAL ON SCIENTIFIC COMPUTING

Accelerating Quantum Monte Carlo Simulations of Real Materials on GPU Clusters

(2010) Kenneth Esler et al.   COMPUTING IN SCIENCE & ENGINEERING

The structure of ambient water

(2010) Gary N.I. Clark et al.   MOLECULAR PHYSICS

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

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

(2010) Miguel A. Morales et al.   PHYSICAL REVIEW E

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

(2010) M. A. Morales et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Chemical accuracy for the van der Waals density functional

(2009) Jiří Klimeš et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Laser-driven single shock compression of fluid deuterium from 45 to 220 GPa

(2009) D. G. Hicks et al.   PHYSICAL REVIEW B

Shock Compression of Quartz to 1.6 TPa: Redefining a Pressure Standard

(2009) M. D. Knudson et al.   PHYSICAL REVIEW LETTERS

Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes

(2009) Guillermo Román-Pérez et al.   PHYSICAL REVIEW LETTERS

Phase separation in hydrogen-helium mixtures at Mbar pressures

(2009) M. A. Morales et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Trial wave functions for high-pressure metallic hydrogen

(2008) Carlo Pierleoni et al.   COMPUTER PHYSICS COMMUNICATIONS

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

(2008) Biswajit Santra et al.   JOURNAL OF CHEMICAL PHYSICS

Water — an enduring mystery

(2008) Philip Ball   NATURE

Time-resolved optical spectroscopy measurements of shocked liquid deuterium

(2008) J. E. Bailey et al.   PHYSICAL REVIEW B

Finite-size errors in continuum quantum Monte Carlo calculations

(2008) N. D. Drummond et al.   PHYSICAL REVIEW B

Melting Line of Hydrogen at High Pressures

(2008) Shanti Deemyad et al.   PHYSICAL REVIEW LETTERS

Nuclear Quantum Effects in Water

(2008) Joseph A. Morrone et al.   PHYSICAL REVIEW LETTERS

Stable Liquid Hydrogen at High Pressure by a NovelAb InitioMolecular-Dynamics Calculation

(2008) Claudio Attaccalite et al.   PHYSICAL REVIEW LETTERS