Distinct Metallization and Atomization Transitions in Dense Liquid Hydrogen

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

(2014) Ye Luo et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2014) Guglielmo Mazzola et al.   Nature Communications

Molecular Properties by Quantum Monte Carlo: An Investigation on the Role of the Wave Function Ansatz and the Basis Set in the Water Molecule

(2013) Andrea Zen et al.   Journal of Chemical Theory and Computation

Fate of density functional theory in the study of high-pressure solid hydrogen

(2013) Sam Azadi et al.   PHYSICAL REVIEW B

High-Pressure Measurements of Hydrogen Phase IV Using Synchrotron Infrared Spectroscopy

(2013) Chang-sheng Zha 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

Evidence of a liquid-liquid phase transition in hot dense hydrogen

(2013) V. Dzyabura et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Finite-temperature electronic simulations without the Born-Oppenheimer constraint

(2012) Guglielmo Mazzola et al.   JOURNAL OF CHEMICAL PHYSICS

A fresh look at dense hydrogen under pressure. I. An introduction to the problem, and an index probing equalization of H–H distances

(2012) Vanessa Labet et al.   JOURNAL OF CHEMICAL PHYSICS

Synchrotron Infrared Measurements of Dense Hydrogen to 360 GPa

(2012) Chang-Sheng Zha et al.   PHYSICAL REVIEW LETTERS

Mixed Molecular and Atomic Phase of Dense Hydrogen

(2012) Ross T. Howie et al.   PHYSICAL REVIEW LETTERS

The properties of hydrogen and helium under extreme conditions

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

Free energy methods in coupled electron ion Monte Carlo

(2011) Elisa Liberatore et al.   MOLECULAR PHYSICS

Algorithmic differentiation and the calculation of forces by quantum Monte Carlo

(2010) Sandro Sorella et al.   JOURNAL OF CHEMICAL PHYSICS

Structure and Phase Boundaries of Compressed Liquid Hydrogen

(2010) Isaac Tamblyn et al.   PHYSICAL REVIEW LETTERS

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

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

(2009) Mariapia Marchi et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

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

(2008) Claudio Attaccalite et al.   PHYSICAL REVIEW LETTERS