| Autor: |
Slattery, Samuel A., Surjuse, Kshitijkumar, Valeev, Edward F. |
| Rok vydání: |
2023 |
| Předmět: |
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| Druh dokumentu: |
Working Paper |
| DOI: |
10.1039/D3CP05557D |
| Popis: |
We present an efficient quasi-Newton orbital solver optimized to reduce the number of gradient (Fock matrix) evaluations. The solver optimizes orthogonal orbitals by sequences of unitary rotations generated by the (preconditioned) limited-memory Broyden-Fletcher-Goldfarb-Shanno (L-BFGS) algorithm incorporating trust-region step restriction. Low-rank structure of the inverse (approximate) Hessian is exploited not only in L-BFGS but also when solving the trust-region problem. The efficiency of the proposed ``Quasi-Newton Unitary Optimization with Trust-Region'' (QUOTR) method is compared to that of the standard Roothaan-Hall approach accelerated by the Direct Inversion of Iterative Subspace (DIIS), and other exact and approximate Newton solvers for mean-field (Hartree-Fock and Kohn-Sham) problems. |
| Databáze: |
arXiv |
| Externí odkaz: |
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