Probing the structural and dynamical properties of liquid water with models including non-local electron correlation

Enabling simulation at the fifth rung of DFT: Large scale RPA calculations with excellent time to solution

(2015) Mauro Del Ben et al.   COMPUTER PHYSICS COMMUNICATIONS

Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions

(2015) Giacomo Miceli et al.   JOURNAL OF CHEMICAL PHYSICS

Forces and stress in second order Møller-Plesset perturbation theory for condensed phase systems within the resolution-of-identity Gaussian and plane waves approach

(2015) Mauro Del Ben et al.   JOURNAL OF CHEMICAL PHYSICS

Infrared and Raman Spectroscopy of Liquid Water through “First-Principles” Many-Body Molecular Dynamics

(2015) Gregory R. Medders et al.   Journal of Chemical Theory and Computation

The structure of water; from ambient to deeply supercooled

(2015) Lars G.M. Pettersson et al.   JOURNAL OF NON-CRYSTALLINE SOLIDS

The accurate calculation of the band gap of liquid water by means of GW corrections applied to plane-wave density functional theory molecular dynamics simulations

(2015) Changming Fang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The random phase approximation applied to ice

(2014) M. Macher 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

Nuclear Quantum Effects in Water: A Multiscale Study

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

Development of a “First-Principles” Water Potential with Flexible Monomers. III. Liquid Phase Properties

(2014) Gregory R. Medders et al.   Journal of Chemical Theory and Computation

The Role of Quantum Effects on Structural and Electronic Fluctuations in Neat and Charged Water

(2014) Federico Giberti et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Structure, Dynamics, and Spectral Diffusion of Water from First-Principles Molecular Dynamics

(2014) Arindam Bankura et al.   Journal of Physical Chemistry C

Correction to “Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory”

(2014) Mauro Del Ben et al.   Journal of Physical Chemistry Letters

Probing the electronic structure of liquid water with many-body perturbation theory

(2014) T. Anh Pham et al.   PHYSICAL REVIEW B

Energy benchmarks for water clusters and ice structures from an embedded many-body expansion

(2013) M. J. Gillan et al.   JOURNAL OF CHEMICAL PHYSICS

Room temperature compressibility and diffusivity of liquid water from first principles

(2013) Fabiano Corsetti et al.   JOURNAL OF CHEMICAL PHYSICS

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

On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures

(2013) Biswajit Santra et al.   JOURNAL OF CHEMICAL PHYSICS

Electron Correlation in the Condensed Phase from a Resolution of Identity Approach Based on the Gaussian and Plane Waves Scheme

(2013) Mauro Del Ben et al.   Journal of Chemical Theory and Computation

Second-Order Many-Body Perturbation Theory: An Eternal Frontier

(2013) So Hirata et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Dielectric Properties of Water Ice, the Ice Ih/XI Phase Transition, and an Assessment of Density Functional Theory

(2013) Mandes Schönherr et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory

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

Nonlocal van der Waals density functional made simple and efficient

(2013) Riccardo Sabatini et al.   PHYSICAL REVIEW B

Lattice constants and thermal expansion of H2O and D2O Ice Ihbetween 10 and 265 K. Addendum

(2012) K. Röttger et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

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

Basis set convergence of molecular correlation energy differences within the random phase approximation

(2012) Henk Eshuis et al.   JOURNAL OF CHEMICAL PHYSICS

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

Second-Order Møller–Plesset Perturbation Theory in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach

(2012) Mauro Del Ben et al.   Journal of Chemical Theory and Computation

Random-phase approximation and its applications in computational chemistry and materials science

(2012) Xinguo Ren et al.   JOURNAL OF MATERIALS SCIENCE

Vibrational Spectra of Phosphate Ions in Aqueous Solution Probed by First-Principles Molecular Dynamics

(2012) Joost VandeVondele et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Aqueous Redox Chemistry and the Electronic Band Structure of Liquid Water

(2012) Christopher Adriaanse et al.   Journal of Physical Chemistry Letters

Assessment of correlation energies based on the random-phase approximation

(2012) Joachim Paier et al.   NEW JOURNAL OF PHYSICS

Efficient First-Principles Calculation of the Quantum Kinetic Energy and Momentum Distribution of Nuclei

(2012) Michele Ceriotti et al.   PHYSICAL REVIEW LETTERS

Anomalous Nuclear Quantum Effects in Ice

(2012) B. Pamuk et al.   PHYSICAL REVIEW LETTERS

Electron correlation methods based on the random phase approximation

(2012) Henk Eshuis et al.   THEORETICAL CHEMISTRY ACCOUNTS

Perspective on the structure of liquid water

(2011) A. Nilsson et al.   CHEMICAL PHYSICS

Van der Waals effects inab initiowater at ambient and supercritical conditions

(2011) Romain Jonchiere 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

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

Role of nonlocal exchange in molecular crystals: The case of two proton-ordered phases of ice

(2011) Frédéric Labat et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Random-phase approximation correlation methods for molecules and solids

(2011) A. Heßelmann et al.   MOLECULAR PHYSICS

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

Zero point energy leakage in condensed phase dynamics: An assessment of quantum simulation methods for liquid water

(2010) Scott Habershon et al.   JOURNAL OF CHEMICAL PHYSICS

A second generation distributed point polarizable water model

(2010) Revati Kumar et al.   JOURNAL OF CHEMICAL PHYSICS

Basis set consistent revision of the S22 test set of noncovalent interaction energies

(2010) Tait Takatani et al.   JOURNAL OF CHEMICAL PHYSICS

Nonlocal van der Waals density functional: The simpler the better

(2010) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

Fast computation of molecular random phase approximation correlation energies using resolution of the identity and imaginary frequency integration

(2010) Henk Eshuis et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Colored-Noise Thermostats à la Carte

(2010) Michele Ceriotti et al.   Journal of Chemical Theory and Computation

Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations

(2010) Manuel Guidon et al.   Journal of Chemical Theory and Computation

Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2010) Lars Goerigk et al.   Journal of Chemical Theory and Computation

New Insights into the Structure of the Vapor/Water Interface from Large-Scale First-Principles Simulations

(2010) Thomas D. Kühne et al.   Journal of Physical Chemistry Letters

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

Robust Periodic Hartree−Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets

(2009) Manuel Guidon 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

Chemical accuracy for the van der Waals density functional

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

Nuclear Quantum Effects in Solids Using a Colored-Noise Thermostat

(2009) Michele Ceriotti et al.   PHYSICAL REVIEW LETTERS

Minimax approximation for the decomposition of energy denominators in Laplace-transformed Møller–Plesset perturbation theories

(2008) Akio Takatsuka et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio molecular dynamics using hybrid density functionals

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

Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications

(2008) Cesare Pisani et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Lattice match in density functional calculations: ice Ih vs. β-AgI

(2008) Peter J. Feibelman   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nuclear Quantum Effects in Water

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