For a system without spinâ€“orbit coupling, the (i) nuclear plus electronic linear momentum and (ii) nuclear plus orbital electronic angular momentum are good quantum numbers. Thus, when a molecular system undergoes a nonadiabatic transition, there should be no change in the total linear or angular momentum. Now, the standard surface hopping algorithm ignores the electronic momentum and indirectly equates the momentum of the nuclear degrees of freedom to the total momentum. However, even with this simplification, the algorithm still does not conserve either the nuclear linear or the nuclear angular momenta. Here, we show that one way to address these failures is to dress the derivative couplings (i.e., the hopping directions) in two ways: (i) we disallow changes in the nuclear linear momentum by working in a translating basis (which is well known and leads to electron translation factors) and (ii) we disallow changes in the nuclear angular momentum by working in a basis that rotates around the center of mass [which is not wellknown and leads to a novel, rotationally removable component of the derivative coupling that we will call electron rotation factors below, cf. Eq. (96)]. The present findings should be helpful in the short term as far as interpreting surface hopping calculations for singlet systems (without spin) and then developing the new surface hopping algorithm in the long term for systems where one cannot ignore the electronic orbital and/or spin angular momentum.
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Free, publiclyaccessible full text available September 21, 2024

Athavale, Vishikh ; Teh, HungHsuan ; Shao, Yihan ; Subotnik, Joseph ( , The Journal of Chemical Physics)
We derive and implement analytic gradients and derivative couplings for timedependent density functional theory plus one double (TDDFT1D) 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 Kohnâ€“Sham orbitals. We validate the implementation by comparing against finite difference values. Furthermore, we show that our implementation can locate both optimized geometries and minimumenergy crossing points along conical seams of S1/S0 surfaces for a set of test cases.

Software for the frontiers of quantum chemistry: An overview of developments in the QChem 5 packageEpifanovsky, Evgeny ; Gilbert, Andrew T. ; Feng, Xintian ; Lee, Joonho ; Mao, Yuezhi ; Mardirossian, Narbe ; Pokhilko, Pavel ; White, Alec F. ; Coons, Marc P. ; Dempwolff, Adrian L. ; et al ( , The Journal of Chemical Physics)