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physics.comp-ph2026
All-electron RT-TDDFT with Exact Exchange based on Numeric Atom-centered Orbitals for Condensed Matter
Jianhang Xu, Christopher Shepard, Yosuke Kanai
Real-time time-dependent density functional theory (RT-TDDFT) has become a widely used first-principles method for studying excited-state and nonequilibrium electron dynamics. Hybr…
cond-mat.mtrl-sci2026
Proton Quantum Effects on Electronic Excitation in Hydrogen-bonded Organic Solid: A First-Principles Green's Function Theory Study
Sampreeti Bhattacharya, Jianhang Xu, Ruiyi Zhou +1
Nuclear quantum effects of protons on electronic excitations in hydrogen-bonded organic materials remains underexplored. In theoretical studies, modeling excitons in these extended…