TY - JOUR
T1 - Fast overlap evaluations for nonadiabatic molecular dynamics simulations
T2 - Applications to SF-TDDFT and TDDFT
AU - Lee, Seunghoon
AU - Kim, Eunji
AU - Lee, Sangyoub
AU - Choi, Cheol Ho
N1 - Publisher Copyright:
© 2019 American Chemical Society
PY - 2019/2/12
Y1 - 2019/2/12
N2 - Fast overlap integral algorithms for the spin−flip time-dependent density functional theory (SF-TDDFT) and the linear response (LR)-TDDFT were proposed on the basis of determinant factorization (DF) and the truncated Leibnitz formula (TLF). These in turn allow efficient computation of nonadiabatic coupling terms (NACTs) in nonadiabatic molecular dynamics simulations. The TLF(0), TLF(1), and TLF(2) were proposed according to the truncation order. The DF and TLF(1) or TLF(2) provide a four order combined performance improvement to the conventional method without introducing additional errors in the finite difference approximation. On the other hand, the DF and TLF(0) provide a five orders performance improvement making it the most efficient algorithm for NACT calculations so far with errors slightly larger than those of the finite difference approximation. The same techniques can be also applicable to other determinantal wave functions.
AB - Fast overlap integral algorithms for the spin−flip time-dependent density functional theory (SF-TDDFT) and the linear response (LR)-TDDFT were proposed on the basis of determinant factorization (DF) and the truncated Leibnitz formula (TLF). These in turn allow efficient computation of nonadiabatic coupling terms (NACTs) in nonadiabatic molecular dynamics simulations. The TLF(0), TLF(1), and TLF(2) were proposed according to the truncation order. The DF and TLF(1) or TLF(2) provide a four order combined performance improvement to the conventional method without introducing additional errors in the finite difference approximation. On the other hand, the DF and TLF(0) provide a five orders performance improvement making it the most efficient algorithm for NACT calculations so far with errors slightly larger than those of the finite difference approximation. The same techniques can be also applicable to other determinantal wave functions.
UR - http://www.scopus.com/inward/record.url?scp=85060818678&partnerID=8YFLogxK
U2 - 10.1021/acs.jctc.8b01049
DO - 10.1021/acs.jctc.8b01049
M3 - Article
C2 - 30620592
AN - SCOPUS:85060818678
SN - 1549-9618
VL - 15
SP - 882
EP - 891
JO - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
IS - 2
ER -