First analytic nuclear gradients derived and implemented for BSE@G0W0, validated on excited-state geometries and adiabatic energies against wavefunction benchmarks.
Aryasetiawan \ and\ author O
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An adaptive patching method exploits block-sparse QTT structures to reduce computational costs for tensor contractions and enables efficient evaluation of bubble diagrams and Bethe-Salpeter equations.
Parquet theory is formalized for molecules with a static kernel approximation that treats all scattering channels equally and is tested on ionization potentials of small systems.
A CAP-GW method is developed for approximating positions and lifetimes of shape resonances in small molecular anions, validated on N2^-, CO^-, and others with accuracy comparable to wavefunction-based approaches.
NESSi 2.0 reduces nonequilibrium Green's function simulation cost from O(N_t^3) to O(N_t N_c^2) via memory cutoff and adds tools for nonequilibrium steady states relevant to transport and prethermal dynamics.
citing papers explorer
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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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Adaptive Patching for Tensor Train Computations
An adaptive patching method exploits block-sparse QTT structures to reduce computational costs for tensor contractions and enables efficient evaluation of bubble diagrams and Bethe-Salpeter equations.
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Parquet theory for molecular systems: Formalism and static kernel parquet approximation
Parquet theory is formalized for molecules with a static kernel approximation that treats all scattering channels equally and is tested on ionization potentials of small systems.
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Complex Absorbing Potential Green's Function Methods for Resonances
A CAP-GW method is developed for approximating positions and lifetimes of shape resonances in small molecular anions, validated on N2^-, CO^-, and others with accuracy comparable to wavefunction-based approaches.
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NESSi 2.0: The Non-Equilibrium Systems Simulation package version 2.0
NESSi 2.0 reduces nonequilibrium Green's function simulation cost from O(N_t^3) to O(N_t N_c^2) via memory cutoff and adds tools for nonequilibrium steady states relevant to transport and prethermal dynamics.