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David A. Strubbe edited Casida, Tamm-Dancoff, and excited-state forces.tex
over 9 years ago
Commit id: 924a52ec3c197dadddee5bcef89b27f06ff7e81b
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Using the result of a calculation of excited states by one of these methods, and a previous calculation
of vibrational modes with the Sternheimer equation, we can compute forces in each excited state, which can be used
for excited-state structural relaxation or molecular dynamics \cite{Strubbe_forces}. Our formulation allows us to do this without introducing any extra summations over empty
states as in states, unlike previous
force implementations \cite{Sitt2007,Tsukagoshi2012,Hutter2003}.
The energy of a given excited state $k$ is a sum of the ground-state energy and the excitation energy: $E_k = E_0 + \omega_k$.
The force is then given by the ground-state force, minus the derivative of the excitation energy:
\begin{align}