Global Elucidation of Self-Consistent Field Solution Space Using Basin Hopping
| Autor: | Andrew D. Mahler, Emily Michelle Kempfer-Robertson, Xinju Dong, Lee M. Thompson |
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| Rok vydání: | 2020 |
| Předmět: |
010304 chemical physics
Basis (linear algebra) Computer science Field (mathematics) Space (mathematics) 01 natural sciences Computer Science Applications Connection (mathematics) Development (topology) Search algorithm 0103 physical sciences Physical and Theoretical Chemistry Algebraic number Global optimization Algorithm |
| Zdroj: | Journal of Chemical Theory and Computation. 16:5635-5644 |
| ISSN: | 1549-9626 1549-9618 |
| DOI: | 10.1021/acs.jctc.0c00488 |
| Popis: | Reliable global elucidation of (subsets of) self-consistent field solutions is required for continued development and application of computational approaches that utilize these solutions as reference wavefunctions. We report the derivation and implementation of a stochastic approach to perform global elucidation of self-consistent field solutions by exploiting the connection between global optimization and global elucidation problems. We discuss the design of the algorithm through combining basin-hopping search algorithms with a Lie algebraic approach to linearize self-consistent field solution space, while also allowing preservation of desired spin-symmetry properties of the wavefunction. The performance of the algorithm is demonstrated on minimal basis C2v H4 due to its use as a model system for global self-consistent field solution exploration algorithms. Subsequently, we show that the model is capable of successfully identifying low-lying self-consistent solutions of benzene and NO2 with polarized double-zeta and triple-zeta basis sets and examine the properties of these solutions. |
| Databáze: | OpenAIRE |
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