Improving the density functional theory description of water with self-consistent polarization

Improvement in hydrogen bond description using van der Waals-corrected DFT: The case of small water clusters

(2009) Pier Luigi Silvestrelli   CHEMICAL PHYSICS LETTERS

Towards the complete understanding of water by a first-principles computational approach

(2009) Krzysztof Szalewicz et al.   CHEMICAL PHYSICS LETTERS

Density functional for van der Waals forces accounts for hydrogen bond in benchmark set of water hexamers

(2009) André K. Kelkkanen 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

Ab initio simulation of the equation of state and kinetics of shocked water

(2009) Nir Goldman et al.   JOURNAL OF CHEMICAL PHYSICS

Self-Consistent Polarization Density Functional Theory: Application to Argon†

(2009) Katie A. Maerzke et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Self-consistent polarization neglect of diatomic differential overlap: Application to water clusters

(2008) Daniel T. Chang et al.   JOURNAL OF CHEMICAL PHYSICS

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

Polarizable interaction potential for water from coupled cluster calculations. I. Analysis of dimer potential energy surface

(2008) Robert Bukowski et al.   JOURNAL OF CHEMICAL PHYSICS

Polarizable interaction potential for water from coupled cluster calculations. II. Applications to dimer spectra, virial coefficients, and simulations of liquid water

(2008) Robert Bukowski et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio molecular dynamics using hybrid density functionals

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

Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential (TTM3-F, v. 3.0) to describe the vibrational spectra of water clusters and liquid water

(2008) George S. Fanourgakis et al.   JOURNAL OF CHEMICAL PHYSICS

Toward an Accurate and Efficient Theory of Physisorption. I. Development of an Augmented Density-Functional Theory Model

(2008) Garold Murdachaew et al.   JOURNAL OF PHYSICAL CHEMISTRY A

An accurate analytic representation of the water pair potential

(2008) Wojciech Cencek et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Popular Kohn-Sham density functionals strongly overestimate many-body interactions in van der Waals systems

(2008) Alexandre Tkatchenko et al.   PHYSICAL REVIEW B

Nuclear Quantum Effects in Water

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