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Pregled bibliografske jedinice broj: 1004215

Highly Efficient Algorithms for CIS Type Excited State Wave Function Overlaps


Sapunar, Marin; Piteša, Tomislav; Davidović, Davor; Došlić, Nađa
Highly Efficient Algorithms for CIS Type Excited State Wave Function Overlaps // Journal of chemical theory and computation, 15 (2019), 6; 3461-3469 doi:10.1021/acs.jctc.9b00235 (međunarodna recenzija, članak, znanstveni)


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Naslov
Highly Efficient Algorithms for CIS Type Excited State Wave Function Overlaps

Autori
Sapunar, Marin ; Piteša, Tomislav ; Davidović, Davor ; Došlić, Nađa

Izvornik
Journal of chemical theory and computation (1549-9618) 15 (2019), 6; 3461-3469

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
Wave function ; CIS overlaps ; determinants ; nonadiabatic dynamics simulation

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Matematika, Kemija, Računarstvo



POVEZANOST RADA


Projekti:
HRZZ-IP-2016-06-1142 - Svjetlo na molekulama: istraživanje spregnute elektronske i nuklearne dinamike (LightMol) (Došlić, Nađa, HRZZ - 2016-06) ( POIROT)

Ustanove:
Institut "Ruđer Bošković", Zagreb

Profili:

Avatar Url Davor Davidović (autor)

Avatar Url Tomislav Piteša (autor)

Avatar Url Marin Sapunar (autor)

Avatar Url Nađa Došlić (autor)

Citiraj ovu publikaciju

Sapunar, Marin; Piteša, Tomislav; Davidović, Davor; Došlić, Nađa
Highly Efficient Algorithms for CIS Type Excited State Wave Function Overlaps // Journal of chemical theory and computation, 15 (2019), 6; 3461-3469 doi:10.1021/acs.jctc.9b00235 (međunarodna recenzija, članak, znanstveni)
Sapunar, M., Piteša, T., Davidović, D. & Došlić, N. (2019) Highly Efficient Algorithms for CIS Type Excited State Wave Function Overlaps. Journal of chemical theory and computation, 15 (6), 3461-3469 doi:10.1021/acs.jctc.9b00235.
@article{article, year = {2019}, pages = {3461-3469}, DOI = {10.1021/acs.jctc.9b00235}, keywords = {Wave function, CIS overlaps, determinants, nonadiabatic dynamics simulation}, journal = {Journal of chemical theory and computation}, doi = {10.1021/acs.jctc.9b00235}, volume = {15}, number = {6}, issn = {1549-9618}, title = {Highly Efficient Algorithms for CIS Type Excited State Wave Function Overlaps}, keyword = {Wave function, CIS overlaps, determinants, nonadiabatic dynamics simulation} }
@article{article, year = {2019}, pages = {3461-3469}, DOI = {10.1021/acs.jctc.9b00235}, keywords = {Wave function, CIS overlaps, determinants, nonadiabatic dynamics simulation}, journal = {Journal of chemical theory and computation}, doi = {10.1021/acs.jctc.9b00235}, volume = {15}, number = {6}, issn = {1549-9618}, title = {Highly Efficient Algorithms for CIS Type Excited State Wave Function Overlaps}, keyword = {Wave function, CIS overlaps, determinants, nonadiabatic dynamics simulation} }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus
  • MEDLINE


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