4.7 Article

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

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Physical

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

Melissa J. Lucero et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

Turbo charging time-dependent density-functional theory with Lanczos chains

Dario Rocca et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Physics, Multidisciplinary

Restoring the density-gradient expansion for exchange in solids and surfaces

John P. Perdew et al.

PHYSICAL REVIEW LETTERS (2008)

Article Multidisciplinary Sciences

Cross-polarized excitons in carbon nanotubes

Svetlana Kilina et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2008)

Article Chemistry, Physical

Performance of the spin-flip and multireference methods for bond breaking in hydrocarbons: A benchmark study

Anna A. Golubeva et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

Review Chemistry, Multidisciplinary

Excitonic and vibrational properties of single-walled semiconducting carbon nanotubes

Svetlana Kilina et al.

ADVANCED FUNCTIONAL MATERIALS (2007)

Review Chemistry, Physical

Excitonic effects in a time-dependent density functional theory

Kirill I. Igumenshchev et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Computer Science, Interdisciplinary Applications

Materials simulations using VASP - a quantum perspective to materials science

J. Hafner

COMPUTER PHYSICS COMMUNICATIONS (2007)

Article Chemistry, Physical

Time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities

Xavier Andrade et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

Linear-scaling implementation of molecular electronic self-consistent field theory

Pawel Salek et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Physics, Multidisciplinary

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

H. J. Xiang et al.

PHYSICAL REVIEW LETTERS (2006)

Review Chemistry, Multidisciplinary

Single-reference ab initio methods for the calculation of excited states of large molecules

A Dreuw et al.

CHEMICAL REVIEWS (2005)

Review Chemistry, Physical

Time-dependent density functional theory: Past, present, and future

K Burke et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Article Chemistry, Physical

Higher-order response in O(N) by perturbed projection -: art. no. 044106

V Weber et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Article Physics, Multidisciplinary

Density matrix perturbation theory

AMN Niklasson et al.

PHYSICAL REVIEW LETTERS (2004)

Article Materials Science, Multidisciplinary

Linear-scaling time-dependent density-functional theory

CY Yam et al.

PHYSICAL REVIEW B (2003)

Article Mathematics, Applied

Convergence analysis of inexact Rayleigh quotient iteration

Y Notay

SIAM JOURNAL ON MATRIX ANALYSIS AND APPLICATIONS (2003)

Article Chemistry, Physical

Adiabatic time-dependent density functional methods for excited state properties

F Furche et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

Article Materials Science, Multidisciplinary

Expansion algorithm for the density matrix

AMN Niklasson

PHYSICAL REVIEW B (2002)

Article Physics, Multidisciplinary

Conformational dynamics of photoexcited conjugated molecules

S Tretiak et al.

PHYSICAL REVIEW LETTERS (2002)

Review Physics, Multidisciplinary

Electronic excitations: density-functional versus many-body Green's-function approaches

G Onida et al.

REVIEWS OF MODERN PHYSICS (2002)

Review Physics, Multidisciplinary

Order-N methodologies and their applications

SY Wu et al.

PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS (2002)

Article Optics

A classical mechanics technique for quantum linear response

EV Tsiper

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS (2001)

Article Chemistry, Physical

On the density matrix based approach to time-dependent density functional response theory

F Furche

JOURNAL OF CHEMICAL PHYSICS (2001)

Article Chemistry, Physical

Hartree-Fock and Kohn-Sham atomic-orbital based time-dependent response theory

H Larsen et al.

JOURNAL OF CHEMICAL PHYSICS (2000)

Article Chemistry, Physical

Krylov-space algorithms for time-dependent Hartree-Fock and density functional computations

V Chernyak et al.

JOURNAL OF CHEMICAL PHYSICS (2000)