(Q51608259)

8 April 2018

title

Molecular-orbital-free algorithm for the excited-state force in time-dependent density functional theory. (English)

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8 April 2018

author name string

Jie Liu

series ordinal

1

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8 April 2018

Wan Zhen Liang

series ordinal

2

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language of work or name

English

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publication date

1 January 2011

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8 April 2018

Journal of Chemical Physics

published in

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8 April 2018

volume

134

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issue

4

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page(s)

044114

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Density-Functional Theory for Time-Dependent Systems

cites work

1 reference

Excitation Energies from Time-Dependent Density-Functional Theory

21 January 2018

1 reference

Time-dependent density functional theory.

21 January 2018

1 reference

Toward a systematic molecular orbital theory for excited states

21 January 2018

1 reference

Excited state geometry optimizations by analytical energy gradient of long-range corrected time-dependent density functional theory.

21 January 2018

1 reference

Geometries and properties of excited states in the gas phase and in solution: theory and application of a time-dependent density functional theory polarizable continuum model

21 January 2018

1 reference

An atomic orbital-based reformulation of energy gradients in second-order Møller-Plesset perturbation theory.

21 January 2018

1 reference

Linear-scaling method for calculating nuclear magnetic resonance chemical shifts using gauge-including atomic orbitals within Hartree-Fock and density-functional theory.

21 January 2018

1 reference

Efficient linear-scaling calculation of response properties: density matrix-based Laplace-transformed coupled-perturbed self-consistent field theory.

21 January 2018

1 reference

An efficient approach for self-consistent-field energy and energy second derivatives in the atomic-orbital basis.

21 January 2018

1 reference

Linear-scaling density matrix perturbation treatment of electric fields in solids.

21 January 2018

1 reference

Higher-order response in O(N) by perturbed projection.

21 January 2018

1 reference

Real-time propagation of the reduced one-electron density matrix in atom-centered orbitals: application to multielectron dynamics of carbon clusters C(n) in the strong laser pulses

21 January 2018

1 reference

Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory.

21 January 2018

1 reference

A density matrix-based method for the linear-scaling calculation of dynamic second- and third-order properties at the Hartree-Fock and Kohn-Sham density functional theory levels.

21 January 2018

1 reference

Molecular-orbital-free algorithm for excited states in time-dependent perturbation theory

21 January 2018

1 reference

Representation independent algorithms for molecular response calculations in time-dependent self-consistent field theories

21 January 2018

1 reference

Hartree-Fock and Kohn-Sham time-dependent response theory in a second-quantization atomic-orbital formalism suitable for linear scaling.

21 January 2018

1 reference

Efficient evaluation of short-range Hartree-Fock exchange in large molecules and periodic systems.

21 January 2018

1 reference

Density-functional thermochemistry. III. The role of exact exchange

21 January 2018

1 reference

Advances in methods and algorithms in a modern quantum chemistry program package.

21 January 2018

1 reference

ImprovedSCF convergence acceleration

21 January 2018

1 reference

Note on Exchange Phenomena in the Thomas Atom

21 January 2018

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Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

21 January 2018

1 reference

Generalized Gradient Approximation Made Simple

21 January 2018

1 reference

Analytical second derivatives for excited electronic states using the single excitation configuration interaction method: theory and application to benzo[a]pyrene and chalcone

21 January 2018

1 reference

Linear scaling computation of the Fock matrix. II. Rigorous bounds on exchange integrals and incremental Fock build

21 January 2018

1 reference

Adiabatic time-dependent density functional methods for excited state properties

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.3548063

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8 April 2018

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8 April 2018