Linear optical response of finite systems using multishift linear system solvers.
We discuss the application of multishift linear system solvers to linear-response time-dependent density functional theory. Using this technique the complete frequency-dependent electronic density response of finite systems to an external perturbation can be calculated at the cost of a single soluti...
| Main Authors: | , |
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| Format: | Journal article |
| Language: | English |
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American Institute of Physics Inc.
2014
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| _version_ | 1797072634880458752 |
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| author | Hübener, H Giustino, F |
| author_facet | Hübener, H Giustino, F |
| author_sort | Hübener, H |
| collection | OXFORD |
| description | We discuss the application of multishift linear system solvers to linear-response time-dependent density functional theory. Using this technique the complete frequency-dependent electronic density response of finite systems to an external perturbation can be calculated at the cost of a single solution of a linear system via conjugate gradients. We show that multishift time-dependent density functional theory yields excitation energies and oscillator strengths in perfect agreement with the standard diagonalization of the response matrix (Casida's method), while being computationally advantageous. We present test calculations for benzene, porphin, and chlorophyll molecules. We argue that multishift solvers may find broad applicability in the context of excited-state calculations within density-functional theory and beyond. |
| first_indexed | 2024-03-06T23:10:36Z |
| format | Journal article |
| id | oxford-uuid:655339a2-ed35-4eff-8e0e-6cb72dee0536 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T23:10:36Z |
| publishDate | 2014 |
| publisher | American Institute of Physics Inc. |
| record_format | dspace |
| spelling | oxford-uuid:655339a2-ed35-4eff-8e0e-6cb72dee05362022-03-26T18:24:51ZLinear optical response of finite systems using multishift linear system solvers.Journal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:655339a2-ed35-4eff-8e0e-6cb72dee0536EnglishSymplectic Elements at OxfordAmerican Institute of Physics Inc.2014Hübener, HGiustino, FWe discuss the application of multishift linear system solvers to linear-response time-dependent density functional theory. Using this technique the complete frequency-dependent electronic density response of finite systems to an external perturbation can be calculated at the cost of a single solution of a linear system via conjugate gradients. We show that multishift time-dependent density functional theory yields excitation energies and oscillator strengths in perfect agreement with the standard diagonalization of the response matrix (Casida's method), while being computationally advantageous. We present test calculations for benzene, porphin, and chlorophyll molecules. We argue that multishift solvers may find broad applicability in the context of excited-state calculations within density-functional theory and beyond. |
| spellingShingle | Hübener, H Giustino, F Linear optical response of finite systems using multishift linear system solvers. |
| title | Linear optical response of finite systems using multishift linear system solvers. |
| title_full | Linear optical response of finite systems using multishift linear system solvers. |
| title_fullStr | Linear optical response of finite systems using multishift linear system solvers. |
| title_full_unstemmed | Linear optical response of finite systems using multishift linear system solvers. |
| title_short | Linear optical response of finite systems using multishift linear system solvers. |
| title_sort | linear optical response of finite systems using multishift linear system solvers |
| work_keys_str_mv | AT hubenerh linearopticalresponseoffinitesystemsusingmultishiftlinearsystemsolvers AT giustinof linearopticalresponseoffinitesystemsusingmultishiftlinearsystemsolvers |