Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo

Quantum Monte Carlo Treatment of the Charge Transfer and Diradical Electronic Character in a Retinal Chromophore Minimal Model

(2015) Andrea Zen et al.   Journal of Chemical Theory and Computation

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 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

The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water

(2014) Robert A. DiStasio et al.   JOURNAL OF CHEMICAL PHYSICS

Static and Dynamical Correlation in Diradical Molecules by Quantum Monte Carlo Using the Jastrow Antisymmetrized Geminal Power Ansatz

(2014) Andrea Zen et al.   Journal of Chemical Theory and Computation

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

Nuclear Quantum Effects in Water: A Multiscale Study

(2014) Sebastian Fritsch et al.   Journal of Chemical Theory and Computation

Quantum Monte Carlo Benchmark of Exchange-Correlation Functionals for Bulk Water

(2014) Miguel A. Morales et al.   Journal of Chemical Theory and Computation

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

(2014) Guglielmo Mazzola et al.   Nature Communications

Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q-range

(2013) Lawrie B. Skinner et al.   JOURNAL OF CHEMICAL PHYSICS

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

Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory

(2013) Mauro Del Ben et al.   Journal of Physical Chemistry Letters

Nuclear quantum effects and hydrogen bond fluctuations in water

(2013) M. Ceriotti 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

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

Ab initio molecular dynamics study of water at constant pressure using converged basis sets and empirical dispersion corrections

(2012) Zhonghua Ma et al.   JOURNAL OF CHEMICAL PHYSICS

Optimized Structure and Vibrational Properties by Error Affected Potential Energy Surfaces

(2012) Andrea Zen et al.   Journal of Chemical Theory and Computation

Structure and Dynamics of Liquid Water from ab Initio Molecular Dynamics—Comparison of BLYP, PBE, and revPBE Density Functionals with and without van der Waals Corrections

(2012) I-Chun Lin et al.   Journal of Chemical Theory and Computation

Size Consistency Error in the Antisymmetric Geminal Power Wave Function can be Completely Removed

(2012) Eric Neuscamman   PHYSICAL REVIEW LETTERS

Quantum Monte Carlo with Jastrow-valence-bond wave functions

(2011) Benoît Braïda et al.   JOURNAL OF CHEMICAL PHYSICS

Basis set construction for molecular electronic structure theory: Natural orbital and Gauss–Slater basis for smooth pseudopotentials

(2011) F. R. Petruzielo et al.   JOURNAL OF CHEMICAL PHYSICS

Density, structure, and dynamics of water: The effect of van der Waals interactions

(2011) Jue Wang 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 initiocalculations for theβ-tin diamond transition in silicon: Comparing theories with experiments

(2011) Sandro Sorella et al.   PHYSICAL REVIEW B

Quantum nature of the hydrogen bond

(2011) X.-Z. Li et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Generalized valence bond wave functions in quantum Monte Carlo

(2010) Amos G. Anderson et al.   JOURNAL OF CHEMICAL PHYSICS

Size-consistent variational approaches to nonlocal pseudopotentials: Standard and lattice regularized diffusion Monte Carlo methods revisited

(2010) Michele Casula et al.   JOURNAL OF CHEMICAL PHYSICS

Nuclear Quantum Effects in the Reorientation of Water

(2010) Francesco Paesani et al.   Journal of Physical Chemistry Letters

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

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

On the phase diagram of water with density functional theory potentials: The melting temperature of ice Ih with the Perdew–Burke–Ernzerhof and Becke–Lee–Yang–Parr functionals

(2009) Soohaeng Yoo et al.   JOURNAL OF CHEMICAL PHYSICS

Excited states of methylene from quantum Monte Carlo

(2009) Paul M. Zimmerman et al.   JOURNAL OF CHEMICAL PHYSICS

Competing quantum effects in the dynamics of a flexible water model

(2009) Scott Habershon et al.   JOURNAL OF CHEMICAL PHYSICS

Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car−Parrinello-like Approach

(2009) Thomas D. Kühne et al.   Journal of Chemical Theory and Computation

Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions

(2009) Jochen Schmidt et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Importance of van der Waals Interactions in Liquid Water

(2009) I-Chun Lin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The Properties of Water: Insights from Quantum Simulations†

(2009) Francesco Paesani et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

Ab initio molecular dynamics using hybrid density functionals

(2008) Manuel Guidon et al.   JOURNAL OF CHEMICAL PHYSICS

Dissecting the Hydrogen Bond: A Quantum Monte Carlo Approach

(2008) Fabio Sterpone et al.   Journal of Chemical Theory and Computation

Nuclear Quantum Effects in Water

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

Quantum Differences between Heavy and Light Water

(2008) A. K. Soper 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