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Highly Efficient Algorithms for CIS Type Excited State Wave Function Overlaps

Sapunar, Marin; Piteš, Tomislav; Davidović, Davor; Došlić, Nađa (2019) Highly Efficient Algorithms for CIS Type Excited State Wave Function Overlaps. Journal of Chemical Theory and Computation, 15 (6). pp. 3461-3469. ISSN 1549-9618

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ABSTRACT: Two algorithms for calculating overlaps between CIS (or TDDFT) type excited state wave functions are presented, one based on an expansion of overlap determinants into level 2 minors (OL2M) and the other based on an expansion of the wave functions into natural transition orbitals (ONTO). Both algorithms are significantly faster than previously available algorithms, with the ONTO algorithm reducing the cost of a single overlap element calculation by a factor of the square of the number of occupied orbitals in the system. The algorithm exhibits orders of magnitude faster calculations for large systems and significantly increases the size of systems for which TDDFT based nonadiabatic dynamics simulations can be performed. The OL2M algorithm is substantially slower for a single overlap matrix element but becomes preferred when overlaps between large numbers of states are required. Additionally, we test the accuracy of approximate overlaps calculated using truncated wave functions and show that truncation can lead to large errors in the overlaps. Lastly, we provide examples of applications for wave function overlaps outside the context of nonadiabatic dynamics.

Item Type: Article
Additional Information: This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Chemical Theory and Computation, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see
Uncontrolled Keywords: Wave function ; CIS overlaps ; determinants ; nonadiabatic dynamics simulation
Subjects: NATURAL SCIENCES > Mathematics
NATURAL SCIENCES > Chemistry > Physical Chemistry
TECHNICAL SCIENCES > Computing > Process Computing
Divisions: Center for Informatics and Computing
Division of Physical Chemistry
Project titleProject leaderProject codeProject type
Svjetlo na molekulama: istraživanje spregnute elektronske i nuklearne dinamike-LightMolNađa DošlićIP-2016-06-1142HRZZ
Skalabilni algoritmi za računanje svojstvene dekompozicije na distribuiranim i hibridnim računalimaDavor DavidovićUNSPECIFIEDFoundation of the Croatian Academy of Science and Arts
DATACROSS - Napredne metode i tehnologije u znanosti o podatcima i kooperativnim sustavima-DATACROSSSven LončarićKK.
Depositing User: Davor Davidović
Date Deposited: 22 Aug 2019 14:11
DOI: 10.1021/acs.jctc.9b00235

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