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Assessment of time-dependent density functional theory with the restricted excitation space approximation for excited state calculations of large systems
- Source :
- Molecular Physics. 116:1452-1459
- Publication Year :
- 2018
- Publisher :
- Informa UK Limited, 2018.
-
Abstract
- The restricted excitation subspace approximation is explored as a basis to reduce the memory storage required in linear response time-dependent density functional theory (TDDFT) calculations within the Tamm-Dancoff approximation. It is shown that excluding the core orbitals and up to 70% of the virtual orbitals in the construction of the excitation subspace does not result in significant changes in computed UV/vis spectra for large molecules. The reduced size of the excitation subspace greatly reduces the size of the subspace vectors that need to be stored when using the Davidson procedure to determine the eigenvalues of the TDDFT equations. Furthermore, additional screening of the two-electron integrals in combination with a reduction in the size of the numerical integration grid used in the TDDFT calculation leads to significant computational savings. The use of these approximations represents a simple approach to extend TDDFT to the study of large systems and make the calculations increasingly tractable using modest computing resources.
- Subjects :
- Physics
010304 chemical physics
Basis (linear algebra)
large systems
Biophysics
Time-dependent density functional theory
010402 general chemistry
Condensed Matter Physics
01 natural sciences
0104 chemical sciences
Numerical integration
Reduction (complexity)
restricted subspace approximation
TDDFT
Excited state
0103 physical sciences
Density functional theory
Statistical physics
Physical and Theoretical Chemistry
Molecular Biology
Subspace topology
Eigenvalues and eigenvectors
Subjects
Details
- ISSN :
- 13623028 and 00268976
- Volume :
- 116
- Database :
- OpenAIRE
- Journal :
- Molecular Physics
- Accession number :
- edsair.doi.dedup.....3d4bb32a22482157619ec43cc19b7295