Selfconsistent random phase approximation methods

Optimized effective potentials from the random-phase approximation: Accuracy of the quasiparticle approximation

(2021) Stefan Riemelmoser et al.   JOURNAL OF CHEMICAL PHYSICS

Divergence of Many-Body Perturbation Theory for Noncovalent Interactions of Large Molecules

(2020) Brian D. Nguyen et al.   Journal of Chemical Theory and Computation

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

(2020) Sree Ganesh Balasubramani et al.   JOURNAL OF CHEMICAL PHYSICS

Analytic energy gradients for the self-consistent direct random phase approximation

(2020) Adrian Thierbach et al.   JOURNAL OF CHEMICAL PHYSICS

A range-separated generalized Kohn–Sham method including a long-range nonlocal random phase approximation correlation potential

(2020) Daniel Graf et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular Electron Affinities Using the Generalized Kohn–Sham Semicanonical Projected Random Phase Approximation

(2020) Vamsee K. Voora   Journal of Physical Chemistry Letters

Design principles for rational polyurethane catalyst development

(2019) Mikko Muuronen et al.   JOURNAL OF ORGANIC CHEMISTRY

Effective one-particle energies from generalized Kohn–Sham random phase approximation: A direct approach for computing and analyzing core ionization energies

(2019) Vamsee K. Voora et al.   JOURNAL OF CHEMICAL PHYSICS

Functional Extrapolations to Tame Unbound Anions in Density-Functional Theory Calculations

(2019) Francesco Nattino et al.   Journal of Chemical Theory and Computation

Density Functional Analysis: The Theory of Density-Corrected DFT

(2019) Stefan Vuckovic et al.   Journal of Chemical Theory and Computation

The Electron Affinity as the Highest Occupied Anion Orbital Energy with a Sufficiently Accurate Approximation of the Exact Kohn–Sham Potential

(2019) M. Amati 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

Unphysical Discontinuities in GW Methods

(2018) Mickaël Véril et al.   Journal of Chemical Theory and Computation

Low-scaling analytical gradients for the direct random phase approximation using an atomic orbital formalism

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

Describing transition metal homogeneous catalysis using the random phase approximation

(2018) Julianna Chedid et al.   THEORETICAL CHEMISTRY ACCOUNTS

Vanishing-Overhead Linear-Scaling Random Phase Approximation by Cholesky Decomposition and an Attenuated Coulomb-Metric

(2017) Arne Luenser et al.   Journal of Chemical Theory and Computation

Generalized Optimized Effective Potential for Orbital Functionals and Self-Consistent Calculation of Random Phase Approximations

(2017) Ye Jin et al.   Journal of Physical Chemistry Letters

Understanding band gaps of solids in generalized Kohn–Sham theory

(2017) John P. Perdew et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Density functional theory is straying from the path toward the exact functional

(2017) Michael G. Medvedev et al.   SCIENCE

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

Preselective Screening for Linear-Scaling Exact Exchange-Gradient Calculations for Graphics Processing Units and General Strong-Scaling Massively Parallel Calculations

(2015) Jörg Kussmann et al.   Journal of Chemical Theory and Computation

GW100: Benchmarking G0W0 for Molecular Systems

(2015) Michiel J. van Setten et al.   Journal of Chemical Theory and Computation

Multiplicity of solutions toGW-type approximations

(2015) F. Tandetzky et al.   PHYSICAL REVIEW B

Static correlation and electron localization in molecular dimers from the self-consistent RPA andGWapproximation

(2015) Maria Hellgren et al.   PHYSICAL REVIEW B

Ions in solution: Density corrected density functional theory (DC-DFT)

(2014) Min-Cheol Kim 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

A systematic way for the cost reduction of density fitting methods

(2014) Mihály Kállay   JOURNAL OF CHEMICAL PHYSICS

Experimental and theoretical electronic structure of quinacridone

(2014) Daniel Lüftner et al.   PHYSICAL REVIEW B

Ab initioself-consistent total-energy calculations within the EXX/RPA formalism

(2014) Ngoc Linh Nguyen et al.   PHYSICAL REVIEW B

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

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

The extended Koopmans' theorem for orbital-optimized methods: Accurate computation of ionization potentials

(2013) Uğur Bozkaya   JOURNAL OF CHEMICAL PHYSICS

Self-consistent continuum solvation (SCCS): The case of charged systems

(2013) C. Dupont 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

The Kohn–Sham gap, the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn–Sham orbital energies

(2013) E. J. Baerends et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2013) Xinguo Ren et al.   PHYSICAL REVIEW B

Publisher’s Note: Accurate and Efficient Approximation to the Optimized Effective Potential for Exchange [Phys. Rev. Lett.111, 013001 (2013)]

(2013) Ilya G. Ryabinkin et al.   PHYSICAL REVIEW LETTERS

Accurate and Efficient Approximation to the Optimized Effective Potential for Exchange

(2013) Ilya G. Ryabinkin et al.   PHYSICAL REVIEW 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

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

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

Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals

(2012) Leeor Kronik 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

Electron correlation methods based on the random phase approximation

(2012) Henk Eshuis et al.   THEORETICAL CHEMISTRY ACCOUNTS

Communication: Avoiding unbound anions in density functional calculations

(2011) Min-Cheol Kim 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

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Random-phase approximation correlation methods for molecules and solids

(2011) A. Heßelmann et al.   MOLECULAR PHYSICS

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

(2011) Xinguo Ren et al.   PHYSICAL REVIEW LETTERS

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

(2010) Tait Takatani 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

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

Generalized Microscopic Theory for the Detachment Energy of Solvated Negatively Charged Ions in Finite Size Clusters: A Step toward Bulk

(2010) A. K. Pathak et al.   Journal of Physical Chemistry Letters

Correlation energy functional within theGW-RPA: Exact forms, approximate forms, and challenges

(2010) Sohrab Ismail-Beigi   PHYSICAL REVIEW B

GW quasiparticle spectra from occupied states only

(2010) P. Umari 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

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

Optimized effective potentials from arbitrary basis sets

(2008) Tim Heaton-Burgess et al.   JOURNAL OF CHEMICAL PHYSICS