Analytical gradients and derivative couplings for the TDDFT-1D method
Abstract
We derive and implement analytic gradients and derivative couplings for time-dependent density functional theory plus one double (TDDFT-1D) which is a semiempirical configuration interaction method whereby the Hamiltonian is diagonalized in a basis of all singly excited configurations and one doubly excited configuration as constructed from a set of reference Kohn–Sham orbitals. We validate the implementation by comparing against finite difference values. Furthermore, we show that our implementation can locate both optimized geometries and minimum-energy crossing points along conical seams of S1/S0 surfaces for a set of test cases.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Dec 28, 2022
- Source ID
- 10.1063/5.0130404
Entities
People
- Hung-Hsuan Teh
- Joseph E Subotnik
- Vishikh Athavale
- Yihan Shao
Organizations
- Air Force Office of Scientific Research
- National Science Foundation
- University of Oklahoma
- University of Pennsylvania