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

Generalizing the self-healing diffusion Monte Carlo approach to finite temperature: A path for the optimization of low-energy many-body bases

(2014) Fernando A. Reboredo et al.   JOURNAL OF CHEMICAL PHYSICS

Ab Initio Geometry and Bright Excitation of Carotenoids: Quantum Monte Carlo and Many Body Green’s Function Theory Calculations on Peridinin

(2014) Emanuele Coccia et al.   Journal of Chemical Theory and Computation

Anharmonic free energies and phonon dispersions from the stochastic self-consistent harmonic approximation: Application to platinum and palladium hydrides

(2014) Ion Errea et al.   PHYSICAL REVIEW B

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

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

(2013) Riccardo Guareschi et al.   Journal of Chemical Theory and Computation

Reaction pathways by quantum Monte Carlo: Insight on the torsion barrier of 1,3-butadiene, and the conrotatory ring opening of cyclobutene

(2012) Matteo Barborini et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2012) Emanuele Coccia et al.   Journal of Chemical Theory and Computation

Optimized Structure and Vibrational Properties by Error Affected Potential Energy Surfaces

(2012) Andrea Zen 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

Algorithmic differentiation and the calculation of forces by quantum Monte Carlo

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

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

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

(2008) Claudio Attaccalite et al.   PHYSICAL REVIEW LETTERS