First analytic nuclear gradients derived and implemented for BSE@G0W0, validated on excited-state geometries and adiabatic energies against wavefunction benchmarks.
Electronic excitations: density-functional versus many-body green’s-function approaches
4 Pith papers cite this work. Polarity classification is still indexing.
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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 modeling shows BVB defects create intermediate bands for solar cells and PV defects enable high room-temperature conductivity via impurity bands in diamond diodes without harming mobility or thermal conductivity.
Tuned LC-ωPBE TDDFT screening of 27 heteroatom-doped D-π-A dyes identifies boron-rich motifs as narrowing the HOMO-LUMO gap and red-shifting charge-transfer excitations for improved DSSC light harvesting.
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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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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From Defects to Devices: Design Guidelines for High-Performance Diamond-Based Solar Cells and Single-Dopant Diodes
First-principles modeling shows BVB defects create intermediate bands for solar cells and PV defects enable high room-temperature conductivity via impurity bands in diamond diodes without harming mobility or thermal conductivity.
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Frontier Orbital Engineering in Heteroatom-Doped Prototypical Organic Dyes for Dye-Sensitized Solar Cells
Tuned LC-ωPBE TDDFT screening of 27 heteroatom-doped D-π-A dyes identifies boron-rich motifs as narrowing the HOMO-LUMO gap and red-shifting charge-transfer excitations for improved DSSC light harvesting.