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Relativistic Hamiltonians for Chemistry: A Primer

Chemphyschem, 2011-12, Vol.12 (17), p.3077-3094

Saue, Trond

2011

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Principles and Practices of Molecular Properties: Theory, Modeling, and Simulations

1, 2018

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Equation-of-motion coupled-cluster theory based on the 4-component Dirac–Coulomb(–Gaunt) Hamiltonian. Energies for single electron detachment, attachment, and electronically excited states

The Journal of chemical physics, 2018-11, Vol.149 (17), p.174113-174113

2018

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4-component relativistic Hamiltonian with effective QED potentials for molecular calculations

The Journal of chemical physics, 2022-10, Vol.157 (16), p.164101-164101

2022

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An infinite-order two-component relativistic Hamiltonian by a simple one-step transformation

The Journal of chemical physics, 2007-02, Vol.126 (6), p.064102-064102

2007

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Analytic one-electron properties at the 4-component relativistic coupled cluster level with inclusion of spin-orbit coupling

The Journal of chemical physics, 2016-11, Vol.145 (18), p.184107-184107

2016

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Exact two-component Hamiltonians for relativistic quantum chemistry: Two-electron picture-change corrections made simple

The Journal of chemical physics, 2022-09, Vol.157 (11), p.114106-114106

2022

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Transition moments beyond the electric-dipole approximation: Visualization and basis set requirements

The Journal of chemical physics, 2023-05, Vol.158 (18)

2023

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The DIRAC code for relativistic molecular calculations

The Journal of chemical physics, 2020-05, Vol.152 (20), p.204104-204104

2020

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The molecular mean-field approach for correlated relativistic calculations

The Journal of chemical physics, 2009-09, Vol.131 (12), p.124116-124116-9

2009

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Probing chirality across the electromagnetic spectrum with the full semi-classical light–matter interaction

The Journal of chemical physics, 2022-02, Vol.156 (5), p.054113-054113

2022

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A simple scheme for magnetic balance in four-component relativistic Kohn-Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis

The Journal of chemical physics, 2012-01, Vol.136 (1), p.014108-014108-13

2012

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Electron correlation within the relativistic no-pair approximation

The Journal of chemical physics, 2016-08, Vol.145 (7), p.074104-074104

2016

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Beyond the electric-dipole approximation in simulations of x-ray absorption spectroscopy: Lessons from relativistic theory

The Journal of chemical physics, 2020-05, Vol.152 (18), p.184110-184110

2020

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Nuclear size effects in vibrational spectra

Physical chemistry chemical physics : PCCP, 2016-06, Vol.18 (22), p.1546-15417

2016

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Charge Conjugation Symmetry in the Finite Basis Approximation of the Dirac Equation

Symmetry (Basel), 2020-07, Vol.12 (7), p.1121

2020

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Beyond the electric-dipole approximation: A formulation and implementation of molecular response theory for the description of absorption of electromagnetic field radiation

The Journal of chemical physics, 2015-06, Vol.142 (24), p.244111-244111

2015

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Quadratic response functions in the relativistic four-component Kohn-Sham approximation

The Journal of chemical physics, 2008-01, Vol.128 (2), p.024105-024105

2008

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Four-component relativistic Kohn-Sham theory

Journal of computational chemistry, 2002-06, Vol.23 (8), p.814-823

2002

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Progress toward the first observation of parity violation in chiral molecules by high-resolution laser spectroscopy

Chirality (New York, N.Y.), 2010-11, Vol.22 (10), p.870-884

2010

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Relativistic adiabatic time-dependent density functional theory using hybrid functionals and noncollinear spin magnetization

International journal of quantum chemistry, 2009, Vol.109 (10), p.2091-2112

2009

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Strong enhancement of parity violation effects in chiral uranium compounds

Physical chemistry chemical physics : PCCP, 2014-08, Vol.16 (32), p.17043-17051

2014

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Theoretical 57Fe Mössbauer spectroscopy: isomer shifts of [Fe]-hydrogenase intermediates

Physical chemistry chemical physics : PCCP, 2014-03, Vol.16 (10), p.4853-4863

2014

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Approximate relativistic electronic structure methods based on the quaternion modified Dirac equation

The Journal of chemical physics, 2000-09, Vol.113 (10), p.3996-4002

2000

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Analysis of parity violation in chiral molecules

Physical chemistry chemical physics : PCCP, 2011-01, Vol.13 (3), p.864-876

2011

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Relativistic Hamiltonians for Chemistry: A Primer

Principles and Practices of Molecular Properties: Theory, Modeling, and Simulations

Equation-of-motion coupled-cluster theory based on the 4-component Dirac–Coulomb(–Gaunt) Hamiltonian. Energies for single electron detachment, attachment, and electronically excited states

4-component relativistic Hamiltonian with effective QED potentials for molecular calculations

An infinite-order two-component relativistic Hamiltonian by a simple one-step transformation

Analytic one-electron properties at the 4-component relativistic coupled cluster level with inclusion of spin-orbit coupling

Exact two-component Hamiltonians for relativistic quantum chemistry: Two-electron picture-change corrections made simple

Transition moments beyond the electric-dipole approximation: Visualization and basis set requirements

The DIRAC code for relativistic molecular calculations

The molecular mean-field approach for correlated relativistic calculations

Probing chirality across the electromagnetic spectrum with the full semi-classical light–matter interaction

A simple scheme for magnetic balance in four-component relativistic Kohn-Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis

Electron correlation within the relativistic no-pair approximation

Beyond the electric-dipole approximation in simulations of x-ray absorption spectroscopy: Lessons from relativistic theory

Nuclear size effects in vibrational spectra

Charge Conjugation Symmetry in the Finite Basis Approximation of the Dirac Equation

Beyond the electric-dipole approximation: A formulation and implementation of molecular response theory for the description of absorption of electromagnetic field radiation

Quadratic response functions in the relativistic four-component Kohn-Sham approximation

Four-component relativistic Kohn-Sham theory

Progress toward the first observation of parity violation in chiral molecules by high-resolution laser spectroscopy

Relativistic adiabatic time-dependent density functional theory using hybrid functionals and noncollinear spin magnetization

Strong enhancement of parity violation effects in chiral uranium compounds

Theoretical 57Fe Mössbauer spectroscopy: isomer shifts of [Fe]-hydrogenase intermediates

Approximate relativistic electronic structure methods based on the quaternion modified Dirac equation

Analysis of parity violation in chiral molecules

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