activity
20142025
most citedDeviations from piecewise linearity in the solid-state limit with approximate density functionals

53 citations · 297 across the 28 of their papers we have counts for

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Showing 2023Show all

5 papers · 1 filter

cond-mat.mtrl-sci2023★ 3 cited

Fidelity and variability in the interlayer electronic structure of the kagome superconductor CsV3Sb5

Aurland K. Watkins, Dirk Johrendt, Vojtech Vlcek +2

The AV3Sb5 (A = K, Rb, Cs) kagome materials host an interplay of emergent phenomena including superconductivity, charge density wave states, and non-trivial electronic structure to…

physics.comp-ph2023

Efficient Quasiparticle Determination beyond the Diagonal Approximation via Random Compression

Annabelle Canestraight, Xiaohe Lei, Khaled Ibrahim +1

Calculations of excited states in Green's function formalism often invoke the diagonal approximation, in which the quasiparticle states are taken from a mean-field calculation. Her…

physics.chem-ph2023

Exceptional spatial variation of charge injection energies on plasmonic surfaces

Xiaohe Lei, Annabelle Canestraight, Vojtech Vlcek

Charge injection into a molecule on a metallic interface is a key step in many photo-activated reactions. The energy barrier for injection is paralleled with the lowest particle an…

physics.comp-ph2023

On the unimportance of memory for the time non-local components of the Kadanoff-Baym equations

Cian C. Reeves, Yuanran Zhu, Chao Yang +1

The generalized Kadanoff-Baym ansatz (GKBA) is an approximation to the Kadanoff-Baym equations (KBE), that neglects certain memory effects that contribute to the Green's function a…

physics.chem-ph2023★ 9 cited

Spatial Decay and Limits of Quantum Solute-Solvent Interactions

Guorong Weng, Amanda Pang, Vojtech Vlcek

Molecular excitations in the liquid-phase environment are renormalized by the surrounding solvent molecules. Herein, we employ the GW approximation to investigate the solvation eff…