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Taming Convergence in the Determinant Approach for X-Ray Excitation Spectra
Yufeng Liang, David Prendergast
A determinant formalism in combination with \emph{ab initio} calculations proposed recently has paved a new way for simulating and interpreting x-ray excitation spectra. The new me…
Quantum Many-Body Effects in X-Ray Spectra Efficiently Computed using a Basic Graph Algorithm
Yufeng Liang, David Prendergast
The growing interest in using x-ray spectroscopy for refined materials characterization calls for accurate electronic-structure theory to interpret x-ray near-edge fine structure.…
Optically discriminating carrier-induced quasiparticle band gap and exciton energy renormalization in monolayer MoS2
Kaiyuan Yao, Aiming Yan, Salman Kahn +7
Optoelectronic excitations in monolayer MoS2 manifest from a hierarchy of electrically tunable, Coulombic free-carrier and excitonic many-body phenomena. Investigating the fundamen…
Accurate X-Ray Absorption Predictions for Transition Metal Oxides: An Advanced Self-Consistent-Field Approach Inspired by Many-Body Perturbation Theory
Yufeng Liang, John Vinson, Sri Pemmeraju +3
Constrained-occupancy self-consistent-field (SCF) methods and many-body perturbation theories (MBPT) are two strategies for obtaining electronic excitations from first-principle…
Many-Electron Effects on Optical Absorption Spectra of Strained Graphene
Yufeng Liang, Shouting Huang, Li Yang
We employ the first-principles GW+Bethe Salpeter equation approach to study the electronic structure and optical absorption spectra of uniaxial strained graphene with many-electron…