AlonsoJordá, Pedro; Davidović, Davor; Sapunar, Marin; Herrero, José R.; QuintanaOrtí, Enrique S. (2021) Efficient update of determinants for manyelectron wave function overlaps. Computer physics communications, 258 . ISSN 00104655

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Abstract
The calculation of overlaps between manyelectron wave functions at different nuclear geometries during nonadiabatic dynamics simulations requires the evaluation of a large number of determinants of matrices that differ only in a few rows/columns. While this calculation is fast for small systems, its cost grows faster than the alternative electronic structure calculation used to obtain the wave functions. For wave functions that can be written as a CIS expansion, all determinants can be computed using the set of level2 minors of the reference matrix. However, this is still a costly computation for large systems. In this paper, we provide an algorithm for efficiently calculating all level2 minors of a matrix by reutilizing and updating the LU factorization for the determinants of the minors. This approach results in a parallel version of the algorithm that is up to an order of magnitude faster then the current best parallel implementation. The algorithm thus allows the computation of exact wave function overlaps for relatively large systems, with a high density of states, at virtually no cost compared with the electronic structure calculations. Furthermore, the new algorithm opens the path to further investigations in efficient computing of the exact wave function overlaps for complex wave functions such as MRCIS and MRCISD.
Item Type:  Article  

Uncontrolled Keywords:  Nonadiabatic dynamics ; Surface hopping ; Determinant ; LU factorization ; High performance computing  
Subjects:  NATURAL SCIENCES > Chemistry TECHNICAL SCIENCES > Computing TECHNICAL SCIENCES > Computing > Process Computing 

Divisions:  Center for Informatics and Computing Division of Physical Chemistry 

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Depositing User:  Davor Davidović  
Date Deposited:  04 Feb 2021 09:09  
URI:  http://fulir.irb.hr/id/eprint/6210  
DOI:  10.1016/j.cpc.2020.107521 
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