3 papers
cond-mat.mtrl-sci2026
LDA-1/2 for Molecular Systems: A Real-Space Finite-Element Benchmark on the GW100 Set
Dongming Li, Niamh Matthews, Qingchuan Sang +1
The LDA-1/2 method provides an efficient correction to semilocal density functional theory for improving ionization energies and band gaps, yet its application to molecular systems…
cond-mat.mes-hall2024
One-dimensional Plasmons and Hybridized Coupled Polaritons in Carbon Nanotubes
James Kestyn, Sigfrid K. Yngvesson, Eric Polizzi
This paper presents real-time time-dependent density functional theory (TDDFT) ab-initio simulations of selected armchair carbon nanotubes (CNTs). By scaling the lengths of CNTs, w…
physics.comp-ph2024
FEAST nonlinear eigenvalue algorithm for quasiparticle equations
Dongming Li, Eric Polizzi
The use of Green's function in quantum many-body theory often leads to nonlinear eigenvalue problems, as Green's function needs to be defined in energy domain. The approximati…