Toward chemical accuracy at low computational cost: Density-functional theory with σ-functionals for the correlation energy

SciPy 1.0: fundamental algorithms for scientific computing in Python

(2020) Pauli Virtanen et al.   NATURE METHODS

Range-Separated Density-Functional Theory in Combination with the Random Phase Approximation: An Accuracy Benchmark

(2020) Andrea Kreppel et al.   Journal of Chemical Theory and Computation

Simultaneous Attenuation of Both Self-Interaction Error and Nondynamic Correlation Error in Density Functional Theory: A Spin-Pair Distinctive Adiabatic-Connection Approximation

(2019) Igor Ying Zhang et al.   Journal of Physical Chemistry Letters

Robust and accurate hybrid random-phase-approximation methods

(2019) Adrian Thierbach et al.   JOURNAL OF CHEMICAL PHYSICS

Reducing the Many-Electron Self-Interaction Error in the Second-Order Screened Exchange Method

(2019) Pál D. Mezei et al.   Journal of Chemical Theory and Computation

Efficient calculation of beyond RPA correlation energies in the dielectric matrix formalism

(2018) Matthias Beuerle et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate and Efficient Parallel Implementation of an Effective Linear-Scaling Direct Random Phase Approximation Method

(2018) Daniel Graf et al.   Journal of Chemical Theory and Computation

Adiabatic Connection without Coupling Constant Integration

(2018) Jefferson E. Bates et al.   Journal of Chemical Theory and Computation

Performance and Scope of Perturbative Corrections to Random-Phase Approximation Energies

(2018) Guo P. Chen et al.   Journal of Chemical Theory and Computation

Automatic generation of reaction energy databases from highly accurate atomization energy benchmark sets

(2017) Johannes T. Margraf et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

(2017) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The INV24 test set: how well do quantum-chemical methods describe inversion and racemization barriers?

(2016) Lars Goerigk et al.   CANADIAN JOURNAL OF CHEMISTRY

Evaluation of the performance of MP4-based procedures for a wide range of thermochemical and kinetic properties

(2016) Li-Juan Yu et al.   CHEMICAL PHYSICS

Communication: An effective linear-scaling atomic-orbital reformulation of the random-phase approximation using a contracted double-Laplace transformation

(2016) Henry F. Schurkus et al.   JOURNAL OF CHEMICAL PHYSICS

Improving the accuracy of ground-state correlation energies within a plane-wave basis set: The electron-hole exchange kernel

(2016) Anant Dixit et al.   JOURNAL OF CHEMICAL PHYSICS

Dielectric Matrix Formulation of Correlation Energies in the Random Phase Approximation: Inclusion of Exchange Effects

(2016) Bastien Mussard et al.   Journal of Chemical Theory and Computation

A computationally efficient double hybrid density functional based on the random phase approximation

(2016) Stefan Grimme et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Power Series Approximation for the Correlation Kernel Leading to Kohn-Sham Methods Combining Accuracy, Computational Efficiency, and General Applicability

(2016) Jannis Erhard et al.   PHYSICAL REVIEW LETTERS

A computational chemist's guide to accurate thermochemistry for organic molecules

(2016) Amir Karton   Wiley Interdisciplinary Reviews-Computational Molecular Science

Self-consistent Kohn-Sham method based on the adiabatic-connection fluctuation-dissipation theorem and the exact-exchange kernel

(2015) Patrick Bleiziffer et al.   JOURNAL OF CHEMICAL PHYSICS

Construction and Application of a New Dual-Hybrid Random Phase Approximation

(2015) Pál D. Mezei et al.   Journal of Chemical Theory and Computation

Stability conditions for exact-exchange Kohn-Sham methods and their relation to correlation energies from the adiabatic-connection fluctuation-dissipation theorem

(2014) Patrick Bleiziffer et al.   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

Analytical Energy Gradients in Range-Separated Hybrid Density Functional Theory with Random Phase Approximation

(2014) Bastien Mussard 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

Accurate Ground-State Energies of Solids and Molecules from Time-Dependent Density-Functional Theory

(2014) Thomas Olsen et al.   PHYSICAL REVIEW LETTERS

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

Influence of the exchange-correlation potential in methods based on time-dependent density-functional theory

(2013) P. Bleiziffer et al.   PHYSICAL REVIEW A

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

(2013) Xinguo Ren 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

Correlation potentials for molecular bond dissociation within the self-consistent random phase approximation

(2012) Maria Hellgren et al.   JOURNAL OF CHEMICAL PHYSICS

Increasing the applicability of density functional theory. II. Correlation potentials from the random phase approximation and beyond

(2012) Prakash Verma et al.   JOURNAL OF CHEMICAL PHYSICS

Resolution of identity approach for the Kohn-Sham correlation energy within the exact-exchange random-phase approximation

(2012) Patrick Bleiziffer et al.   JOURNAL OF CHEMICAL PHYSICS

Analytical Gradients of Hartree–Fock Exchange with Density Fitting Approximations

(2012) Jonas Boström 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

Assessment of correlation energies based on the random-phase approximation

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

Correlation energies beyond the random-phase approximation: Inhomogeneous Singwi-Tosi-Land-Sjolander functional applied to spherical atoms and ions

(2012) Tim Gould et al.   PHYSICAL REVIEW A

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

(2012) Thomas Olsen et al.   PHYSICAL REVIEW B

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

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Electron correlation methods based on the random phase approximation

(2012) Henk Eshuis et al.   THEORETICAL CHEMISTRY ACCOUNTS

Spin flipping in ring-coupled-cluster-doubles theory

(2011) Wim Klopper et al.   CHEMICAL PHYSICS LETTERS

W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data

(2011) Amir Karton et al.   CHEMICAL PHYSICS LETTERS

A simple but fully nonlocal correction to the random phase approximation

(2011) Adrienn Ruzsinszky 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

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

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

(2011) Xinguo Ren et al.   PHYSICAL REVIEW LETTERS

Molpro: a general-purpose quantum chemistry program package

(2011) Hans-Joachim Werner et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

A first-principles study of weakly bound molecules using exact exchange and the random phase approximation

(2010) Huy-Viet Nguyen et al.   JOURNAL OF CHEMICAL PHYSICS

Erratum: “Long-range-corrected hybrid density functionals including random phase approximation correlation: Application to noncovalent interactions” [J. Chem. Phys. 131, 034110 (2009)]

(2010) Benjamin G. Janesko et al.   JOURNAL OF CHEMICAL PHYSICS

Erratum: “Hybrid functionals including random phase approximation correlation and second-order screened exchange” [J. Chem. Phys. 132, 094103 (2010)]

(2010) Joachim Paier et al.   JOURNAL OF CHEMICAL PHYSICS

Power series expansion of the random phase approximation correlation energy: The role of the third- and higher-order contributions

(2010) Deyu Lu et al.   JOURNAL OF CHEMICAL PHYSICS

Range-separated density-functional theory with random phase approximation applied to noncovalent intermolecular interactions

(2010) Wuming Zhu et al.   JOURNAL OF CHEMICAL PHYSICS

Hybrid functionals including random phase approximation correlation and second-order screened exchange

(2010) Joachim Paier 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

Correlation energy functional and potential from time-dependent exact-exchange theory

(2010) Maria Hellgren 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

The connection between self-interaction and static correlation: a random phase approximation perspective

(2010) Thomas M. Henderson et al.   MOLECULAR PHYSICS

Random phase approximation correlation energies with exact Kohn–Sham exchange

(2010) Andreas Heßelmann et al.   MOLECULAR PHYSICS

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

(2010) Julien Toulouse et al.   PHYSICAL REVIEW A

Erratum: Density functional for short-range correlation: Accuracy of the random-phase approximation for isoelectronic energy changes [Phys. Rev. B61, 16430 (2000)]

(2010) Zidan Yan 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

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

Making the random phase approximation to electronic correlation accurate

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

Long-range-corrected hybrids including random phase approximation correlation

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

The RPA Atomization Energy Puzzle

(2009) Adrienn Ruzsinszky et al.   Journal of Chemical Theory and Computation

Van der Waals coefficients of atoms and molecules from a simple approximation for the polarizability

(2009) Huy-Viet Nguyen et al.   PHYSICAL REVIEW B

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

(2009) Julien Toulouse et al.   PHYSICAL REVIEW LETTERS

Accurate Bulk Properties from Approximate Many-Body Techniques

(2009) Judith Harl 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

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

(2008) Filipp Furche   JOURNAL OF CHEMICAL PHYSICS

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

(2008) Maria Hellgren et al.   PHYSICAL REVIEW B