6 citations · 10 across the 4 of their papers we have counts for
4 papers
Localized operator partitioning method for electronic excitation energies in the time-dependent density functional formalism
Jayashree Nagesh, Michael J. Frisch, Paul Brumer +1
We extend the localized operator partitioning method (LOPM) [J. Nagesh, A.F. Izmaylov, and P. Brumer, J. Chem. Phys. 142, 084114 (2015)] to the time-dependent density functional th…
Fast numerical evaluation of time-derivative nonadiabatic couplings for mixed quantum-classical methods
Ilya G. Ryabinkin, Jayashree Nagesh, Artur F. Izmaylov
We have developed a numerical differentiation scheme which eliminates evaluation of overlap determinants in calculating the time-derivative non-adiabatic couplings (TDNACs). Evalua…
An efficient implementation of the localized operator partitioning method for electronic energy transfer
Jayashree Nagesh, Artur F. Izmaylov, Paul Brumer
The localized operator partitioning method [Y. Khan and P. Brumer, J. Chem. Phys. 137, 194112 (2012)] rigorously defines the electronic energy on any subsystem within a molecule an…
Local operator partitioning of electronic energy for electronic energy transfer: An efficient algorithm
Jayashree Nagesh, Artur F. Izmaylov, Paul Brumer
An efficient computational algorithm to implement a local operator approach to partitioning electronic energy in general molecular systems is presented. This approach, which rigoro…