First analytic nuclear gradients derived and implemented for BSE@G0W0, validated on excited-state geometries and adiabatic energies against wavefunction benchmarks.
\ Maitra ,\ title title Double and charge-transfer excitations in time-dependent density functional theory , \ 10.1146/annurev-physchem-082720-124933 journal journal Annu
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TD-FLF reduces the time-dependent Schrödinger equation for correlated fermions to a generalized eigenvalue problem using a time-dependent distribution of a classical fluctuating field, yielding results close to exact diagonalization on half-filled 2D Hubbard lattices while outperforming mean-field.
The paper establishes an exact N-centered ensemble DFT formalism unifying neutral and charged excitations and introduces three practical strategies: weight-dependent scaling of ground-state functionals, quasi-degenerate ensemble perturbation theory, and quantum bath embedding for excited states.
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Fully Analytic Nuclear Gradients for the Bethe--Salpeter Equation
First analytic nuclear gradients derived and implemented for BSE@G0W0, validated on excited-state geometries and adiabatic energies against wavefunction benchmarks.
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Time-dependent fluctuating local field approach for description of the correlated fermions dynamics
TD-FLF reduces the time-dependent Schrödinger equation for correlated fermions to a generalized eigenvalue problem using a time-dependent distribution of a classical fluctuating field, yielding results close to exact diagonalization on half-filled 2D Hubbard lattices while outperforming mean-field.
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Ensemble density functional theory of excited states: Exact N-centered formalism and practical opportunities
The paper establishes an exact N-centered ensemble DFT formalism unifying neutral and charged excitations and introduces three practical strategies: weight-dependent scaling of ground-state functionals, quasi-degenerate ensemble perturbation theory, and quantum bath embedding for excited states.