Two-component relativistic density functional method for computing nonsingular complex linear response of molecules based on the zeroth order regular approximation

Ajitha Devarajan; Alexander Gaenko; Jochen Autschbach

doi:10.1063/1.3123765

Two-component relativistic density functional method for computing nonsingular complex linear response of molecules based on the zeroth order regular approximation

The Journal of Chemical Physics ◽

10.1063/1.3123765 ◽

2009 ◽

Vol 130 (19) ◽

pp. 194102 ◽

Cited By ~ 35

Author(s):

Ajitha Devarajan ◽

Alexander Gaenko ◽

Jochen Autschbach

Keyword(s):

Linear Response ◽

Density Functional ◽

Density Functional Method ◽

Functional Method ◽

Zeroth Order ◽

Regular Approximation ◽

Two Component ◽

Complex Linear

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Calculation of molecular g-tensors using the zeroth-order regular approximation and density functional theory: expectation value versus linear response approaches

Theoretical Chemistry Accounts ◽

10.1007/s00214-010-0880-x ◽

2011 ◽

Vol 129 (3-5) ◽

pp. 453-466 ◽

Cited By ~ 47

Author(s):

Jochen Autschbach ◽

Benjamin Pritchard

Keyword(s):

Density Functional Theory ◽

Linear Response ◽

Density Functional ◽

Zeroth Order ◽

Functional Theory ◽

Expectation Value ◽

Regular Approximation

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The calculation of excitation energies based on the relativistic two-component zeroth-order regular approximation and time-dependent density-functional with full use of symmetry

The Journal of Chemical Physics ◽

10.1063/1.1899143 ◽

2005 ◽

Vol 122 (20) ◽

pp. 204103 ◽

Cited By ~ 189

Author(s):

Fan Wang ◽

Tom Ziegler ◽

Erik van Lenthe ◽

Stan van Gisbergen ◽

Evert Jan Baerends

Keyword(s):

Density Functional ◽

Time Dependent ◽

Zeroth Order ◽

Excitation Energies ◽

Regular Approximation ◽

Two Component ◽

Dependent Density

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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 ◽

10.1063/1.2227382 ◽

2006 ◽

Vol 125 (5) ◽

pp. 054110 ◽

Cited By ~ 48

Author(s):

Roman Reviakine ◽

Alexei V. Arbuznikov ◽

Jean-Christophe Tremblay ◽

Christian Remenyi ◽

Olga L. Malkina ◽

...

Keyword(s):

Spin Density ◽

Density Functional ◽

Density Functional Method ◽

Functional Method ◽

Zero Field ◽

Zero Field Splitting ◽

Field Splitting ◽

Two Component

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Relativistic linear combination of Gaussian‐type orbitals density functional method based on a two‐component formalism with external field projectors

The Journal of Chemical Physics ◽

10.1063/1.458177 ◽

1990 ◽

Vol 92 (2) ◽

pp. 1153-1162 ◽

Cited By ~ 36

Author(s):

Peter Knappe ◽

Notker Rösch

Keyword(s):

External Field ◽

Linear Combination ◽

Density Functional ◽

Density Functional Method ◽

Functional Method ◽

Gaussian Type ◽

Two Component

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Reply to the Comment on: Relativistic linear combination of Gaussian‐type orbitals density functional method based on a two‐component formalism with external field projectors

The Journal of Chemical Physics ◽

10.1063/1.462626 ◽

1992 ◽

Vol 96 (8) ◽

pp. 6322-6323 ◽

Cited By ~ 31

Author(s):

Notker Rösch ◽

Oliver D. Häberlen

Keyword(s):

External Field ◽

Linear Combination ◽

Density Functional ◽

Density Functional Method ◽

Functional Method ◽

Gaussian Type ◽

Two Component

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Comment on: Relativistic linear combination of Gaussian‐type orbitals density functional method based on a two‐component formalism with external field projectors

The Journal of Chemical Physics ◽

10.1063/1.462625 ◽

1992 ◽

Vol 96 (8) ◽

pp. 6320-6321 ◽

Cited By ~ 3

Author(s):

Reinhard Samzow ◽

Bernd A. Hess ◽

Georg Jansen

Keyword(s):

External Field ◽

Linear Combination ◽

Density Functional ◽

Density Functional Method ◽

Functional Method ◽

Gaussian Type ◽

Two Component

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A two-component variant of the Douglas–Kroll relativistic linear combination of Gaussian-type orbitals density-functional method: Spin–orbit effects in atoms and diatomics

The Journal of Chemical Physics ◽

10.1063/1.1390509 ◽

2001 ◽

Vol 115 (10) ◽

pp. 4411-4423 ◽

Cited By ~ 66

Author(s):

Markus Mayer ◽

Sven Krüger ◽

Notker Rösch

Keyword(s):

Linear Combination ◽

Density Functional ◽

Density Functional Method ◽

Functional Method ◽

Spin Orbit ◽

Gaussian Type ◽

Two Component

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Density-functional method for surface properties of two-component plasmas of liquid metals

Solid State Communications ◽

10.1016/0038-1098(84)90020-6 ◽

1984 ◽

Vol 52 (4) ◽

pp. 391-393 ◽

Cited By ~ 4

Author(s):

S.A Trigger

Keyword(s):

Surface Properties ◽

Density Functional ◽

Liquid Metals ◽

Density Functional Method ◽

Functional Method ◽

Two Component

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Density functional method in physics of solids

Journal de Chimie Physique ◽

10.1051/jcp/1989860649 ◽

1989 ◽

Vol 86 ◽

pp. 649-669 ◽

Cited By ~ 3

Author(s):

Karel Kunc

Keyword(s):

Density Functional ◽

Density Functional Method ◽

Functional Method

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Dataset on structure and physical properties of stable diatomic systems based on van der Waals density functional method

Data in Brief ◽

10.1016/j.dib.2021.106968 ◽

2021 ◽

pp. 106968

Author(s):

Kiyou Shibata ◽

Eiki Suzuki ◽

Teruyasu Mizoguchi

Keyword(s):

Physical Properties ◽

Density Functional ◽

Van Der Waals ◽

Density Functional Method ◽

Functional Method ◽

Diatomic Systems

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