Linear-scaling implementation of the direct random-phase approximation

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

Sublinear scaling for time-dependent stochastic density functional theory

(2015) Yi Gao et al.   JOURNAL OF CHEMICAL PHYSICS

Scalable Electron Correlation Methods I.: PNO-LMP2 with Linear Scaling in the Molecular Size and Near-Inverse-Linear Scaling in the Number of Processors

(2015) Hans-Joachim Werner et al.   Journal of Chemical Theory and Computation

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

Efficient and accurate treatment of weak pairs in local CCSD(T) calculations. II. Beyond the ring approximation

(2014) Martin Schütz et al.   JOURNAL OF CHEMICAL PHYSICS

A systematic way for the cost reduction of density fitting methods

(2014) Mihály Kállay   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

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

(2014) Merzuk Kaltak et al.   PHYSICAL REVIEW B

Efficient and accurate treatment of weak pairs in local CCSD(T) calculations

(2013) Oliver Masur et al.   JOURNAL OF CHEMICAL PHYSICS

Particle-particle and quasiparticle random phase approximations: Connections to coupled cluster theory

(2013) Gustavo E. Scuseria et al.   JOURNAL OF CHEMICAL PHYSICS

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

The orbital-specific virtual local triples correction: OSV-L(T)

(2013) Martin Schütz et al.   JOURNAL OF CHEMICAL PHYSICS

An efficient linear-scaling CCSD(T) method based on local natural orbitals

(2013) Zoltán Rolik et al.   JOURNAL OF CHEMICAL PHYSICS

Natural triple excitations in local coupled cluster calculations with pair natural orbitals

(2013) Christoph Riplinger 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

An efficient and near linear scaling pair natural orbital based local coupled cluster method

(2013) Christoph Riplinger et al.   JOURNAL OF CHEMICAL PHYSICS

Random-phase approximation correlation energies from Lanczos chains and an optimal basis set: Theory and applications to the benzene dimer

(2013) Dario Rocca   JOURNAL OF CHEMICAL PHYSICS

Incremental CCSD(T)(F12*)|MP2: A Black Box Method To Obtain Highly Accurate Reaction Energies

(2013) Joachim Friedrich et al.   Journal of Chemical Theory and Computation

The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological Molecule

(2013) Uma R. Fogueri et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Expeditious Stochastic Calculation of Random-Phase Approximation Energies for Thousands of Electrons in Three Dimensions

(2013) Daniel Neuhauser et al.   Journal of Physical Chemistry Letters

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

Short range DFT combined with long-range local RPA within a range-separated hybrid DFT framework

(2012) E. Chermak et al.   CHEMICAL PHYSICS LETTERS

Distance-dependent Schwarz-based integral estimates for two-electron integrals: Reliable tightness vs. rigorous upper bounds

(2012) Simon A. Maurer et al.   JOURNAL OF CHEMICAL PHYSICS

The orbital-specific-virtual local coupled cluster singles and doubles method

(2012) Jun Yang 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

Incremental CCSD(T)(F12)|MP2-F12—A Method to Obtain Highly Accurate CCSD(T) Energies for Large Molecules

(2012) Joachim Friedrich 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

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

Comparison of explicitly correlated local coupled-cluster methods with various choices of virtual orbitals

(2012) Christine Krause et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

MP2 energy and density for large molecular systems with internal error control using the Divide-Expand-Consolidate scheme

(2012) Kasper Kristensen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Random-phase-approximation correlation method including exchange interactions

(2012) Andreas Heßelmann   PHYSICAL REVIEW A

Electron correlation methods based on the random phase approximation

(2012) Henk Eshuis et al.   THEORETICAL CHEMISTRY ACCOUNTS

External coupled-cluster perturbation theory: Description and application to weakly interaction dimers. Corrections to the random phase approximation

(2011) V. Lotrich et al.   JOURNAL OF CHEMICAL PHYSICS

An explicitly correlated local coupled cluster method for calculations of large molecules close to the basis set limit

(2011) Thomas B. Adler et al.   JOURNAL OF CHEMICAL PHYSICS

Closed-shell ring coupled cluster doubles theory with range separation applied on weak intermolecular interactions

(2011) Julien Toulouse et al.   JOURNAL OF CHEMICAL PHYSICS

An efficient local coupled cluster method for accurate thermochemistry of large systems

(2011) Hans-Joachim Werner et al.   JOURNAL OF CHEMICAL PHYSICS

A general-order local coupled-cluster method based on the cluster-in-molecule approach

(2011) Zoltán Rolik et al.   JOURNAL OF CHEMICAL PHYSICS

Tensor factorizations of local second-order Møller–Plesset theory

(2011) Jun Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient and accurate local single reference correlation methods for high-spin open-shell molecules using pair natural orbitals

(2011) Andreas Hansen et al.   JOURNAL OF CHEMICAL PHYSICS

Correlation Energy Expressions from the Adiabatic-Connection Fluctuation–Dissipation Theorem Approach

(2011) János G. Ángyán et al.   Journal of Chemical Theory and Computation

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

(2011) Jan Řezáč 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

Correct Description of the Bond Dissociation Limit without Breaking Spin Symmetry by a Random-Phase-Approximation Correlation Functional

(2011) Andreas Heßelmann et al.   PHYSICAL REVIEW LETTERS

A Quick Estimate of the Correlation Energy for Alkanes

(2010) Shu-Hua Li et al.   CHINESE JOURNAL OF CHEMISTRY

Linear scaling coupled cluster method with correlation energy based error control

(2010) Marcin Ziółkowski et al.   JOURNAL OF CHEMICAL PHYSICS

On the equivalence of ring-coupled cluster and adiabatic connection fluctuation-dissipation theorem random phase approximation correlation energy expressions

(2010) Georg Jansen 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

Multilevel Extension of the Cluster-in-Molecule Local Correlation Methodology: Merging Coupled-Cluster and Møller−Plesset Perturbation Theories

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

Improved Design of Orbital Domains within the Cluster-in-Molecule Local Correlation Framework: Single-Environment Cluster-in-Molecule Ansatz and Its Application to Local Coupled-Cluster Approach with Singles and Doubles†

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

Diffusion of Atomic Oxygen on the Si(100) Surface

(2010) Pooja Arora et al.   Journal of Physical Chemistry C

Effects of London dispersion on the isomerization reactions of large organic molecules: a density functional benchmark study

(2010) Robert Huenerbein et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Cholesky-decomposed densities in Laplace-based second-order Møller–Plesset perturbation theory

(2009) Jan Zienau et al.   JOURNAL OF CHEMICAL PHYSICS

Long-range-corrected hybrid density functionals including random phase approximation correlation: Application to noncovalent interactions

(2009) Benjamin G. Janesko et al.   JOURNAL OF CHEMICAL PHYSICS

Linear-scaling atomic orbital-based second-order Møller–Plesset perturbation theory by rigorous integral screening criteria

(2009) Bernd Doser et al.   JOURNAL OF CHEMICAL PHYSICS

Local correlation calculations using standard and renormalized coupled-cluster approaches

(2009) Wei Li et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis

(2009) Frank Neese et al.   JOURNAL OF CHEMICAL PHYSICS

Making the random phase approximation to electronic correlation accurate

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

Local explicitly correlated second-order perturbation theory for the accurate treatment of large molecules

(2009) Thomas B. Adler et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method

(2009) Frank Neese et al.   JOURNAL OF CHEMICAL PHYSICS

Fully Automated Incremental Evaluation of MP2 and CCSD(T) Energies: Application to Water Clusters

(2009) Joachim Friedrich et al.   Journal of Chemical Theory and Computation

Coulomb-only second-order perturbation theory in long-range-corrected hybrid density functionals

(2009) Benjamin G. Janesko et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Adiabatic-Connection Fluctuation-Dissipation Density-Functional Theory Based on Range Separation

(2009) Julien Toulouse et al.   PHYSICAL REVIEW LETTERS

The ground state correlation energy of the random phase approximation from a ring coupled cluster doubles approach

(2008) Gustavo E. Scuseria et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

The effect of electron correlation on the conformational space of melatonin

(2008) József Csontos et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

(2008) Maria Hellgren et al.   PHYSICAL REVIEW B