Assessment of time-dependent density functional theory with the restricted excitation space approximation for excited state calculations of large systems
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 virt...
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Taylor & Francis
2018
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| Online Access: | http://eprints.nottingham.ac.uk/49206/ http://eprints.nottingham.ac.uk/49206/ http://eprints.nottingham.ac.uk/49206/ http://eprints.nottingham.ac.uk/49206/8/Assessment%20of%20time%20dependent%20density%20functional%20theory%20with%20the%20restricted%20excitation%20space%20approximation%20for%20excited%20state%20calculations%20of%20large.pdf |
Internet
http://eprints.nottingham.ac.uk/49206/http://eprints.nottingham.ac.uk/49206/
http://eprints.nottingham.ac.uk/49206/
http://eprints.nottingham.ac.uk/49206/8/Assessment%20of%20time%20dependent%20density%20functional%20theory%20with%20the%20restricted%20excitation%20space%20approximation%20for%20excited%20state%20calculations%20of%20large.pdf