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Local hybrid functionals: Theory, implementation, and performance of an emerging new tool in quantum chemistry and beyond

Wiley interdisciplinary reviews. Computational molecular science, 2019-01, Vol.9 (1), p.e1378-n/a

2019

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Validation of local hybrid functionals for TDDFT calculations of electronic excitation energies

The Journal of chemical physics, 2016-02, Vol.144 (7), p.074106-074106

2016

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Importance of the correlation contribution for local hybrid functionals: Range separation and self-interaction corrections

The Journal of chemical physics, 2012-01, Vol.136 (1), p.014111-014111-13

2012

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New approaches for the calibration of exchange-energy densities in local hybrid functionals

Physical chemistry chemical physics : PCCP, 2016, Vol.18 (31), p.21133-21144

2016

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A Relativistic Quantum-Chemical Analysis of the trans Influence on 1H NMR Hydride Shifts in Square-Planar Platinum(II) Complexes

Inorganic chemistry, 2015-08

2015

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A thermochemically competitive local hybrid functional without gradient corrections

The Journal of chemical physics, 2007-01, Vol.126 (1), p.011103-011103

2007

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Towards improved local hybrid functionals by calibration of exchange-energy densities

The Journal of chemical physics, 2014-11, Vol.141 (20), p.204101-204101

2014

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Local hybrid functionals augmented by a strong-correlation model

The Journal of chemical physics, 2021-10, Vol.155 (14), p.144101-144101

2021

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A Local Hybrid Functional with Wide Applicability and Good Balance between (De)Localization and Left–Right Correlation

Journal of chemical theory and computation, 2020-09, Vol.16 (9), p.5645-5657

2020

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Strong-correlation density functionals made simple

The Journal of chemical physics, 2023-06, Vol.158 (24)

2023

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DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

Physical chemistry chemical physics : PCCP, 2022-12, Vol.24 (47), p.287-28781

2022

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Relativistic spin-orbit effects on hyperfine coupling tensors by density-functional theory

The Journal of chemical physics, 2004-02, Vol.120 (5), p.2127-2139

2004

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Gauge effects in local hybrid functionals evaluated for weak interactions and the GMTKN30 test set

Molecular physics, 2016-04, Vol.114 (7-8), p.1118-1127

2016

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A Relativistic Quantum-Chemical Analysis of the trans Influence on (1)H NMR Hydride Shifts in Square-Planar Platinum(II) Complexes

Inorganic chemistry, 2015-08, Vol.54 (15), p.7199-7208

2015

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Hubbard Trimer with Spin–Orbit Coupling: Hartree–Fock Solutions, (Non)Collinearity, and Anisotropic Spin Hamiltonian

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-03, Vol.123 (12), p.2361-2378

2019

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Local hybrid exchange-correlation functionals based on the dimensionless density gradient

Chemical physics letters, 2007-05, Vol.440 (1), p.160-168

2007

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The self-consistent implementation of exchange-correlation functionals depending on the local kinetic energy density

Chemical physics letters, 2003-11, Vol.381 (3), p.495-504

2003

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Calculation of zero-field splitting parameters: comparison of a two-component noncolinear spin-density-functional method and a one-component perturbational approach

The Journal of chemical physics, 2006-08, Vol.125 (5), p.054110-054110

2006

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Local hybrid functionals: An assessment for thermochemical kinetics

The Journal of chemical physics, 2007-11, Vol.127 (19), p.194102-194102-12

2007

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Exact Mapping from Many‐Spin Hamiltonians to Giant‐Spin Hamiltonians

Chemistry : a European journal, 2018-03, Vol.24 (18), p.4689-4702

2018

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Advances in local hybrid exchange-correlation functionals: from thermochemistry to magnetic-resonance parameters and hyperpolarizabilities

International journal of quantum chemistry, 2011-09, Vol.111 (11), p.2625-2638

2011

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Local Hybrid Functionals with an Explicit Dependence on Spin Polarization

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-10, Vol.113 (43), p.11898-11906

2009

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Understanding Thermodynamic and Spectroscopic Properties of Tetragonal Mn12 Single-Molecule Magnets from Combined Density Functional Theory/Spin-Hamiltonian Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-09, Vol.120 (34), p.6864-6879

2016

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Construction of Giant-Spin Hamiltonians from Many-Spin Hamiltonians by Third-Order Perturbation Theory and Application to an Fe3Cr Single-Molecule Magnet

Chemistry : a European journal, 2016-05, Vol.22 (20), p.6853-6862

2016

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Hyperfine-Coupling Tensors from Projected Hartree–Fock Theory

Journal of chemical theory and computation, 2020-10, Vol.16 (10), p.6222-6235

2020

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Local hybrid functionals: Theory, implementation, and performance of an emerging new tool in quantum chemistry and beyond

Validation of local hybrid functionals for TDDFT calculations of electronic excitation energies

Importance of the correlation contribution for local hybrid functionals: Range separation and self-interaction corrections

New approaches for the calibration of exchange-energy densities in local hybrid functionals

A Relativistic Quantum-Chemical Analysis of the trans Influence on 1H NMR Hydride Shifts in Square-Planar Platinum(II) Complexes

A thermochemically competitive local hybrid functional without gradient corrections

Towards improved local hybrid functionals by calibration of exchange-energy densities

Local hybrid functionals augmented by a strong-correlation model

A Local Hybrid Functional with Wide Applicability and Good Balance between (De)Localization and Left–Right Correlation

Strong-correlation density functionals made simple

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

Relativistic spin-orbit effects on hyperfine coupling tensors by density-functional theory

Gauge effects in local hybrid functionals evaluated for weak interactions and the GMTKN30 test set

A Relativistic Quantum-Chemical Analysis of the trans Influence on (1)H NMR Hydride Shifts in Square-Planar Platinum(II) Complexes

Hubbard Trimer with Spin–Orbit Coupling: Hartree–Fock Solutions, (Non)Collinearity, and Anisotropic Spin Hamiltonian

Local hybrid exchange-correlation functionals based on the dimensionless density gradient

The self-consistent implementation of exchange-correlation functionals depending on the local kinetic energy density

Calculation of zero-field splitting parameters: comparison of a two-component noncolinear spin-density-functional method and a one-component perturbational approach

Local hybrid functionals: An assessment for thermochemical kinetics

Exact Mapping from Many‐Spin Hamiltonians to Giant‐Spin Hamiltonians

Advances in local hybrid exchange-correlation functionals: from thermochemistry to magnetic-resonance parameters and hyperpolarizabilities

Local Hybrid Functionals with an Explicit Dependence on Spin Polarization

Understanding Thermodynamic and Spectroscopic Properties of Tetragonal Mn12 Single-Molecule Magnets from Combined Density Functional Theory/Spin-Hamiltonian Calculations

Construction of Giant-Spin Hamiltonians from Many-Spin Hamiltonians by Third-Order Perturbation Theory and Application to an Fe3Cr Single-Molecule Magnet

Hyperfine-Coupling Tensors from Projected Hartree–Fock Theory

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