Scaled σ-functionals for the Kohn–Sham correlation energy with scaling functions from the homogeneous electron gas

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

(2021) Egor Trushin et al.   JOURNAL OF CHEMICAL PHYSICS

Numerically stable optimized effective potential method with standard Gaussian basis sets

(2021) Egor Trushin et al.   JOURNAL OF CHEMICAL PHYSICS

Chemical accuracy with σ-functionals for the Kohn–Sham correlation energy optimized for different input orbitals and eigenvalues

(2021) Steffen Fauser et al.   JOURNAL OF CHEMICAL PHYSICS

SciPy 1.0: fundamental algorithms for scientific computing in Python

(2020) Pauli Virtanen et al.   NATURE METHODS

Evaluating Transition Metal Barrier Heights with the Latest Density Functional Theory Exchange–Correlation Functionals: The MOBH35 Benchmark Database

(2019) Mark A. Iron et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Robust and accurate hybrid random-phase-approximation methods

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

Comprehensive Thermochemical Benchmark Set of Realistic Closed-Shell Metal Organic Reactions

(2018) Sebastian Dohm et al.   Journal of Chemical Theory and Computation

W4-17: A diverse and high-confidence dataset of atomization energies for benchmarking high-level electronic structure methods

(2017) Amir Karton et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

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

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

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

Correlation energy within exact-exchange adiabatic connection fluctuation-dissipation theory: Systematic development and simple approximations

(2014) Nicola Colonna et al.   PHYSICAL REVIEW B

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

Precise response functions in all-electron methods: Application to the optimized-effective-potential approach

(2012) Markus Betzinger et al.   PHYSICAL REVIEW B

Electron correlation methods based on the random phase approximation

(2012) Henk Eshuis et al.   THEORETICAL CHEMISTRY ACCOUNTS

Unambiguous optimization of effective potentials in finite basis sets

(2011) Christoph R. Jacob   JOURNAL OF CHEMICAL PHYSICS

Random-phase approximation correlation methods for molecules and solids

(2011) A. Heßelmann et al.   MOLECULAR PHYSICS

Local exact exchange potentials within the all-electron FLAPW method and a comparison with pseudopotential results

(2011) Markus Betzinger et al.   PHYSICAL REVIEW B

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

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

Making the random phase approximation to electronic correlation accurate

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

Fully Numerical All-Electron Solutions of the Optimized Effective Potential Equation for Diatomic Molecules

(2009) Adi Makmal et al.   Journal of Chemical Theory and Computation

Relation between exchange-only optimized potential and Kohn–Sham methods with finite basis sets, and effect of linearly dependent products of orbital basis functions

(2008) Andreas Görling et al.   JOURNAL OF CHEMICAL PHYSICS

Orbital-dependent density functionals: Theory and applications

(2008) Stephan Kümmel et al.   REVIEWS OF MODERN PHYSICS