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Current Density Functional Theory Using Meta-Generalized Gradient Exchange-Correlation Functionals

Journal of chemical theory and computation, 2015-09, Vol.11 (9), p.4169-4181

2015

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Nonperturbative ab initio calculations in strong magnetic fields using London orbitals

The Journal of chemical physics, 2008-10, Vol.129 (15), p.154114-154114-10

2008

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The Structure of the Density-Potential Mapping. Part II: Including Magnetic Fields

ACS Physical Chemistry Au, 2023-11, Vol.3 (6), p.492-511

2023

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Benchmarking Density Functional Approximations for Diamagnetic and Paramagnetic Molecules in Nonuniform Magnetic Fields

Journal of chemical theory and computation, 2021-03, Vol.17 (3), p.1480-1496

2021

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Structural and Electronic Properties of Polyacetylene and Polyyne from Hybrid and Coulomb-Attenuated Density Functionals

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2007-11, Vol.111 (46), p.11930-11935

2007

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Non-perturbative calculation of orbital and spin effects in molecules subject to non-uniform magnetic fields

The Journal of chemical physics, 2018-05, Vol.148 (18), p.184112-184112

2018

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Isoorbital indicators for current density functional theory

Molecular physics, 2013-07, Vol.111 (9-11), p.1295-1302

2013

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Guaranteed Convergence of a Regularized Kohn-Sham Iteration in Finite Dimensions

Physical review letters, 2019-07, Vol.123 (3), p.037401-037401, Article 037401

2019

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A local tensor that unifies kinetic energy density and vorticity in density functional theory

The Journal of chemical physics, 2018-10, Vol.149 (14), p.144109-144109

2018

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Revisiting density-functional theory of the total current density

Journal of physics. Condensed matter, 2021-07, Vol.33 (29), p.295504

2021

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Bonding in the helium dimer in strong magnetic fields: the role of spin and angular momentum

Physical chemistry chemical physics : PCCP, 2020-10, Vol.22 (41), p.2352-23521

2020

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Unitary coupled-cluster for quantum computation of molecular properties in a strong magnetic field

The Journal of chemical physics, 2023-11, Vol.159 (20)

2023

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Excited States of Molecules in Strong Uniform and Nonuniform Magnetic Fields

Journal of chemical theory and computation, 2019-07, Vol.15 (7), p.3974-3990

2019

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Ab initio molecular dynamics with screened Lorentz forces. I. Calculation and atomic charge interpretation of Berry curvature

The Journal of chemical physics, 2021-07, Vol.155 (2), p.024104-024104

2021

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Kohn–Sham Theory with Paramagnetic Currents: Compatibility and Functional Differentiability

Journal of chemical theory and computation, 2019-07, Vol.15 (7), p.4003-4020

2019

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Analytic calculation of the Berry curvature and diagonal Born–Oppenheimer correction for molecular systems in uniform magnetic fields

The Journal of chemical physics, 2022-01, Vol.156 (4), p.044121-044121

2022

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Coupled-cluster theory for atoms and molecules in strong magnetic fields

The Journal of chemical physics, 2015-08, Vol.143 (7), p.074110-074110

2015

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Magnetic-translational sum rule and approximate models of the molecular Berry curvature

The Journal of chemical physics, 2022-10, Vol.157 (13), p.134108-134108

2022

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Propagators for molecular dynamics in a magnetic field

Molecular physics, 2024-03, Vol.122 (5)

2024

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Magnetic-Field Density-Functional Theory (BDFT): Lessons from the Adiabatic Connection

Journal of chemical theory and computation, 2017-09, Vol.13 (9), p.4089-4100

2017

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Generalized Kohn–Sham iteration on Banach spaces

The Journal of chemical physics, 2018-10, Vol.149 (16), p.164103-164103

2018

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Non-perturbative treatment of molecules in linear magnetic fields: calculation of anapole susceptibilities

The Journal of chemical physics, 2013-10, Vol.139 (16), p.164118-164118

2013

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Ab Initio molecular dynamics with screened Lorentz forces. II. Efficient propagators and rovibrational spectra in strong magnetic fields

The Journal of chemical physics, 2021-07, Vol.155 (2), p.024105-024105

2021

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Molecular vibrations in the presence of velocity-dependent forces

The Journal of chemical physics, 2023-03, Vol.158 (12), p.124124-124124

2023

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Molecular dynamics of linear molecules in strong magnetic fields

The Journal of chemical physics, 2022-08, Vol.157 (5), p.054106-054106

2022

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Current Density Functional Theory Using Meta-Generalized Gradient Exchange-Correlation Functionals

Nonperturbative ab initio calculations in strong magnetic fields using London orbitals

The Structure of the Density-Potential Mapping. Part II: Including Magnetic Fields

Benchmarking Density Functional Approximations for Diamagnetic and Paramagnetic Molecules in Nonuniform Magnetic Fields

Structural and Electronic Properties of Polyacetylene and Polyyne from Hybrid and Coulomb-Attenuated Density Functionals

Non-perturbative calculation of orbital and spin effects in molecules subject to non-uniform magnetic fields

Isoorbital indicators for current density functional theory

Guaranteed Convergence of a Regularized Kohn-Sham Iteration in Finite Dimensions

A local tensor that unifies kinetic energy density and vorticity in density functional theory

Revisiting density-functional theory of the total current density

Bonding in the helium dimer in strong magnetic fields: the role of spin and angular momentum

Unitary coupled-cluster for quantum computation of molecular properties in a strong magnetic field

Excited States of Molecules in Strong Uniform and Nonuniform Magnetic Fields

Ab initio molecular dynamics with screened Lorentz forces. I. Calculation and atomic charge interpretation of Berry curvature

Kohn–Sham Theory with Paramagnetic Currents: Compatibility and Functional Differentiability

Analytic calculation of the Berry curvature and diagonal Born–Oppenheimer correction for molecular systems in uniform magnetic fields

Coupled-cluster theory for atoms and molecules in strong magnetic fields

Magnetic-translational sum rule and approximate models of the molecular Berry curvature

Propagators for molecular dynamics in a magnetic field

Magnetic-Field Density-Functional Theory (BDFT): Lessons from the Adiabatic Connection

Generalized Kohn–Sham iteration on Banach spaces

Non-perturbative treatment of molecules in linear magnetic fields: calculation of anapole susceptibilities

Ab Initio molecular dynamics with screened Lorentz forces. II. Efficient propagators and rovibrational spectra in strong magnetic fields

Molecular vibrations in the presence of velocity-dependent forces

Molecular dynamics of linear molecules in strong magnetic fields

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