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
7 Pith papers cite this work. Polarity classification is still indexing.
7
Pith papers citing it
citation-role summary
background 2
citation-polarity summary
roles
background 2polarities
background 2representative citing papers
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.
First-principles calculations identify a novel band alignment at low Ge concentrations preventing 2DEG but allowing 2DHG at s-Si/SiGe interfaces, with confined states and anisotropic masses.
An analytic continuation method builds Bethe-Salpeter spectra in selected energy ranges from polarizability tensors sampled at a few complex frequencies via matrix-valued continued fractions.
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
-
Properties of 2D Electron or Hole Gases at Tailored s-Si/SiGe Interfaces: A First-Principles Investigation
First-principles calculations identify a novel band alignment at low Ge concentrations preventing 2DEG but allowing 2DHG at s-Si/SiGe interfaces, with confined states and anisotropic masses.