دورية أكاديمية
Linear Response Equations Revisited: A Simple and Efficient Iterative Algorithm
| العنوان: | Linear Response Equations Revisited: A Simple and Efficient Iterative Algorithm |
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| المؤلفون: | Alessandro R., Gianni' I., Pes F., Nottoli T., Lipparini F. |
| المساهمون: | Alessandro, R., Gianni', I., Pes, F., Nottoli, T., Lipparini, F. |
| سنة النشر: | 2023 |
| المجموعة: | ARPI - Archivio della Ricerca dell'Università di Pisa |
| الوصف: | We present an algorithm to solve the linear response equations for Hartree-Fock, Density Functional Theory, and the Multiconfigurational Self-Consistent Field method that is both simple and efficient. The algorithm makes use of the well-established symmetric and antisymmetric combinations of trial vectors but further orthogonalizes them with respect to the scalar product induced by the response matrix. This leads to a standard, symmetric block eigenvalue problem in the expansion subspace that can be solved by diagonalizing a symmetric, positive definite matrix half the size of the expansion space. Numerical tests showed that the algorithm is robust and stable. |
| نوع الوثيقة: | article in journal/newspaper |
| وصف الملف: | ELETTRONICO |
| اللغة: | English |
| العلاقة: | info:eu-repo/semantics/altIdentifier/pmid/38081062; info:eu-repo/semantics/altIdentifier/wos/WOS:001132934300001; volume:19; issue:24; firstpage:9025; lastpage:9031; numberofpages:7; journal:JOURNAL OF CHEMICAL THEORY AND COMPUTATION; https://hdl.handle.net/11568/1218190Test; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85180078157 |
| DOI: | 10.1021/acs.jctc.3c00989 |
| الإتاحة: | https://doi.org/10.1021/acs.jctc.3c00989Test https://hdl.handle.net/11568/1218190Test |
| حقوق: | info:eu-repo/semantics/openAccess |
| رقم الانضمام: | edsbas.5A4A47A2 |
| قاعدة البيانات: | BASE |
| DOI: | 10.1021/acs.jctc.3c00989 |
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