Singles correlation energy contributions in solids

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

Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random phase approximation

(2014) Helen van Aggelen et al.   JOURNAL OF CHEMICAL PHYSICS

The random phase approximation applied to ice

(2014) M. Macher et al.   JOURNAL OF CHEMICAL PHYSICS

Cubic-scaling algorithm and self-consistent field for the random-phase approximation with second-order screened exchange

(2014) Jonathan E. Moussa   JOURNAL OF CHEMICAL PHYSICS

Kohn-Sham band gaps and potentials of solids from the optimised effective potential method within the random phase approximation

(2014) Jiří Klimeš et al.   JOURNAL OF CHEMICAL PHYSICS

Low Scaling Algorithms for the Random Phase Approximation: Imaginary Time and Laplace Transformations

(2014) Merzuk Kaltak et al.   Journal of Chemical Theory and Computation

PredictiveGWcalculations using plane waves and pseudopotentials

(2014) Jiří Klimeš et al.   PHYSICAL REVIEW B

Cubic scaling algorithm for the random phase approximation: Self-interstitials and vacancies in Si

(2014) Merzuk Kaltak et al.   PHYSICAL REVIEW B

Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy

(2014) J. Yang et al.   SCIENCE

Communication: Analytic gradients in the random-phase approximation

(2013) Johannes Rekkedal et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient self-consistent treatment of electron correlation within the random phase approximation

(2013) Patrick Bleiziffer et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Random phase approximation renormalized many-body perturbation theory

(2013) Jefferson E. Bates et al.   JOURNAL OF CHEMICAL PHYSICS

Analytical First-Order Molecular Properties and Forces within the Adiabatic Connection Random Phase Approximation

(2013) Asbjörn M. Burow et al.   Journal of Chemical Theory and Computation

Lattice constants and cohesive energies of alkali, alkaline-earth, and transition metals: Random phase approximation and density functional theory results

(2013) Laurids Schimka et al.   PHYSICAL REVIEW B

Random phase approximation applied to solids, molecules, and graphene-metal interfaces: From van der Waals to covalent bonding

(2013) Thomas Olsen et al.   PHYSICAL REVIEW B

Renormalized second-order perturbation theory for the electron correlation energy: Concept, implementation, and benchmarks

(2013) Xinguo Ren et al.   PHYSICAL REVIEW B

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

(2012) Jiří Klimeš et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Towards an exact description of electronic wavefunctions in real solids

(2012) George H. Booth et al.   NATURE

Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 andGWwith numeric atom-centered orbital basis functions

(2012) Xinguo Ren et al.   NEW JOURNAL OF PHYSICS

Assessment of correlation energies based on the random-phase approximation

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

Structural phase transitions in Si and SiO2crystals via the random phase approximation

(2012) Bing Xiao et al.   PHYSICAL REVIEW B

Extending the random-phase approximation for electronic correlation energies: The renormalized adiabatic local density approximation

(2012) Thomas Olsen et al.   PHYSICAL REVIEW B

van der Waals Bonding in Layered Compounds from Advanced Density-Functional First-Principles Calculations

(2012) T. Björkman et al.   PHYSICAL REVIEW LETTERS

Accurate and Efficient Method for Many-Body van der Waals Interactions

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Improved hybrid functional for solids: The HSEsol functional

(2011) Laurids Schimka et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Molecular Crystal Lattice Energies from a Fragment QM/MM Approach with On-the-Fly Ab Initio Force Field Parametrization

(2011) Shuhao Wen et al.   Journal of Chemical Theory and Computation

A Parameter-Free Density Functional That Works for Noncovalent Interactions

(2011) Henk Eshuis et al.   Journal of Physical Chemistry Letters

Random-phase approximation correlation methods for molecules and solids

(2011) A. Heßelmann et al.   MOLECULAR PHYSICS

Graphene on Ni(111): Strong interaction and weak adsorption

(2011) F. Mittendorfer et al.   PHYSICAL REVIEW B

Dispersive and Covalent Interactions between Graphene and Metal Surfaces from the Random Phase Approximation

(2011) Thomas Olsen et al.   PHYSICAL REVIEW LETTERS

Beyond the Random-Phase Approximation for the Electron Correlation Energy: The Importance of Single Excitations

(2011) Xinguo Ren et al.   PHYSICAL REVIEW LETTERS

Hydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressures

(2011) Biswajit Santra et al.   PHYSICAL REVIEW LETTERS

Density functional theory with London dispersion corrections

(2011) Stefan Grimme   Wiley Interdisciplinary Reviews-Computational Molecular Science

Second-order Møller–Plesset perturbation theory applied to extended systems. II. Structural and energetic properties

(2010) Andreas Grüneis 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

van der Waals Interactions in Molecular Assemblies from First-Principles Calculations

(2010) Yan Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate surface and adsorption energies from many-body perturbation theory

(2010) L. Schimka et al.   NATURE MATERIALS

Range-separated density-functional theory with the random-phase approximation: Detailed formalism and illustrative applications

(2010) Julien Toulouse et al.   PHYSICAL REVIEW A

Convergence of the Møller-Plesset perturbation series for the fcc lattices of neon and argon

(2010) Peter Schwerdtfeger et al.   PHYSICAL REVIEW B

Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids

(2010) Judith Harl et al.   PHYSICAL REVIEW B

Cohesive Properties and Asymptotics of the Dispersion Interaction in Graphite by the Random Phase Approximation

(2010) S. Lebègue et al.   PHYSICAL REVIEW LETTERS

Making the random phase approximation to electronic correlation accurate

(2009) Andreas Grüneis et al.   JOURNAL OF CHEMICAL PHYSICS

Second-order Mo̸ller–Plesset perturbation theory applied to extended systems. I. Within the projector-augmented-wave formalism using a plane wave basis set

(2009) M. Marsman et al.   JOURNAL OF CHEMICAL PHYSICS

Levels of self-consistency in the GW approximation

(2009) Adrian Stan et al.   JOURNAL OF CHEMICAL PHYSICS

A density functional for sparse matter

(2009) D C Langreth et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Accurate Bulk Properties from Approximate Many-Body Techniques

(2009) Judith Harl et al.   PHYSICAL REVIEW LETTERS

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Developing the random phase approximation into a practical post-Kohn–Sham correlation model

(2008) Filipp Furche   JOURNAL OF CHEMICAL PHYSICS

Cohesive energy curves for noble gas solids calculated by adiabatic connection fluctuation-dissipation theory

(2008) Judith Harl et al.   PHYSICAL REVIEW B

Linear density response function within the time-dependent exact-exchange approximation

(2008) Maria Hellgren et al.   PHYSICAL REVIEW B

How strong is the bond between water and salt?

(2008) Bo Li et al.   SURFACE SCIENCE