Implementation of time-dependent density functional response equations

DOI10.1016/S0010-4655(99)00187-3zbMath1007.81072OpenAlexW2110508988WikidataQ127246937 ScholiaQ127246937MaRDI QIDQ1612026

S. J. A. van Gisbergen, J. G. Snijders, E. J. Baerends

Publication date: 28 August 2002

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/s0010-4655(99)00187-3

zbMATH Keywords

excitation energiesAmsterdam density functional programfrequency-dependent polarizabilitieshyperpolarizabilities

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Molecular physics (81V55)

Related Items (3)

KEY CONCEPTS IN TIME-DEPENDENT DENSITY-FUNCTIONAL THEORY ⋮ Efficient computation of the coupling matrix in time-dependent density functional theory ⋮ Implementation of time-dependent density functional response equations

Uses Software

• PVM
• DVDSON

Cites Work

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• Solution of the large matrix equations which occur in response theory
• Numerical integration for polyatomic systems
• The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices
• A Davidson program for finding a few selected extreme eigenpairs of a large, sparse, real, symmetric matrix
• Implementation of time-dependent density functional response equations
• Forces in Molecules

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