Many-Body Effects at Heterogeneous Interfaces from First-Principles: Progress, Challenges, and Opportunities
ZF Liu - ACS nano, 2025 - ACS Publications
Heterogeneous interfaces are pivotal in numerous nanoscale devices and applications. First-
principles approaches based on quantum mechanics and atomistic structures provide …
principles approaches based on quantum mechanics and atomistic structures provide …
[HTML][HTML] An optimally tuned range-separated hybrid starting point for ab initio GW plus Bethe–Salpeter equation calculations of molecules
The ab initio GW plus Bethe–Salpeter equation (GW-BSE, where G is the one particle
Green's function and W is the screened Coulomb interaction) approach has emerged as a …
Green's function and W is the screened Coulomb interaction) approach has emerged as a …
Linear scaling calculations of excitation energies with active-space particle–particle random-phase approximation
We developed an efficient active-space particle–particle random-phase approximation
(ppRPA) approach to calculate accurate charge-neutral excitation energies of molecular …
(ppRPA) approach to calculate accurate charge-neutral excitation energies of molecular …
Electronic excited states from a variance-based contracted quantum eigensolver
Electronic excited states of molecules are central to many physical and chemical processes,
and yet they are typically more difficult to compute than ground states. In this paper we …
and yet they are typically more difficult to compute than ground states. In this paper we …
Combining Renormalized Singles GW Methods with the Bethe–Salpeter Equation for Accurate Neutral Excitation Energies
We apply the renormalized singles (RS) Green's function in the Bethe–Salpeter equation
(BSE)/GW approach to predict accurate neutral excitation energies of molecular systems …
(BSE)/GW approach to predict accurate neutral excitation energies of molecular systems …
Renormalized Singles with Correlation in GW Green's Function Theory for Accurate Quasiparticle Energies
We apply the renormalized singles with the correlation (RSc) Green function in the GW
approximation for accurate quasiparticle (QP) energies and orbitals. The RSc Green function …
approximation for accurate quasiparticle (QP) energies and orbitals. The RSc Green function …
BSE@GW Prediction of Charge Transfer Exciton in Molecular Complexes: Assessment of Self-Energy and Exchange-Correlation Dependence
The Bethe–Salpeter equation using the GW approximation to the self-energy (BSE@ GW) is
a computationally attractive method for studying electronic excitation from first principles …
a computationally attractive method for studying electronic excitation from first principles …
Accurate Prediction of Core Level Binding Energies from Ground-State Density Functional Calculations: The Importance of Localization and Screening
A new method for predicting core level binding energies (CLBEs) is developed by both
localizing the core-level states and describing the screening effect. CLBEs contain important …
localizing the core-level states and describing the screening effect. CLBEs contain important …
Energy-Specific Bethe-Salpeter Equation Implementation for Efficient Optical Spectrum Calculations
We present an energy-specific Bethe-Salpeter equation (BSE) implementation for efficient
core and valence optical spectrum calculations. In energy-specific BSE, high-lying excitation …
core and valence optical spectrum calculations. In energy-specific BSE, high-lying excitation …
Localized Orbital Scaling Correction with Linear Response in Materials
JZ Williams, W Yang - arxiv preprint arxiv:2406.07351, 2024 - arxiv.org
Density functional theory (DFT) is a powerful tool for quantum-mechanical calculations, but
practical calculations suffer systematic errors like incorrect charge densities and total …
practical calculations suffer systematic errors like incorrect charge densities and total …