40 citations · 85 across the 4 of their papers we have counts for
4 papers
Generalization of one-center non orthogonal configuration interaction singles to open shell singlet reference states: Theory and application to valence-core pump-probe states in acetylacetone
Juan E. Arias-Martinez, Hamlin Wu, Martin Head-Gordon
We formulate a one-center non-orthogonal configuration interaction singles (1C-NOCIS) theory for the computation of core excited states of an initial singlet state with two unpaire…
Fantastical Excited State Optimized Structures and Where to Find Them
Justin J. Talbot, Juan E. Arias-Martinez, Stephen J. Cotton +1
The quantum chemistry community has developed analytic forces for approximate electronic excited states to enable walking on excited state potential energy surfaces (PES). One can…
Electron-Affinity Time-Dependent Density Functional Theory: Formalism and Applications to Core-Excited States
Kevin Carter-Fenk, Leonardo A. Cunha, Juan E. Arias-Martinez +1
The particle-hole interaction problem is longstanding within time-dependent density functional theory (TDDFT) and leads to extreme errors in the prediction of K-edge X-ray absorpti…
Accurate core excitation and ionization energies from a state-specific coupled-cluster singles and doubles approach
Juan E. Arias-Martinez, Leonardo A. Cunha, Katherine J. Oosterbaan +2
We investigate the use of orbital-optimized references in conjunction with single-reference coupled-cluster theory with single and double substitutions (CCSD) for the study of core…