238 citations · 627 across the 19 of their papers we have counts for
5 papers · 1 filter
CIS(2): a state-specific, size-intensive perturbative correction to configuration interaction singles
Takashi Tsuchimochi
We present a state-specific second-order perturbation theory based on a configuration interaction singles (CIS) reference and its generalized Fock operator. Starting from a fully i…
Analytical Nuclear Gradients for State-Averaged Configuration Interaction Singles Variants: Application to Conical Intersections
Takashi Tsuchimochi
We derive analytical nuclear gradients for state-averaged orbital-optimized configuration interaction singles (SACIS) and its spin-projected extension (SAECIS), enabling efficient…
Classically Driven Hybrid Quantum Algorithms with Sequential Givens Rotations for Reduced Measurement Cost
Benjamin Mokhtar, Noboru Inoue, Takashi Tsuchimochi
Quantum algorithms for electronic-structure simulations are actively being developed, yet many hybrid quantum-classical approaches are bottlenecked by the measurement overhead asso…
TDSCF: Time-Dependent Density Functional Theory with a Non-Aufbau Reference for near-degenerate states
Shuto Shibasaki, Fumiya Mohri, Takashi Tsuchimochi
Near-degenerate electronic structures remain a major challenge for conventional single-reference density functional theory (DFT). To address this problem, we propose time-dependent…
Leveraging configuration interaction singles for qualitative descriptions of ground and excited states: state-averaging, linear-response, and spin-projection
Takashi Tsuchimochi, Benjamin Mokhtar
While configuration interaction singles (CIS) provides a computationally efficient description of excited states, it systematically overestimates excitation energies and performs p…