Benchmark of GW Approaches for the GW100 Test Set
For the recent GW 100 test set of molecular ionization energies, we present a
comprehensive assessment of different GW methodologies: fully self-consistent GW (sc GW) …
comprehensive assessment of different GW methodologies: fully self-consistent GW (sc GW) …
Low-order scaling quasiparticle self-consistent GW for molecules
Low-order scaling GW implementations for molecules are usually restricted to
approximations with diagonal self-energy. Here, we present an all-electron implementation …
approximations with diagonal self-energy. Here, we present an all-electron implementation …
Improved dielectric response of solids: Combining the Bethe-Salpeter equation with the random phase approximation
AH Søndersted, M Kuisma, JK Svaneborg… - Physical Review Letters, 2024 - APS
The Bethe-Salpeter equation (BSE) can provide an accurate description of low-energy
optical spectra of insulating crystals—even when excitonic effects are important. However …
optical spectra of insulating crystals—even when excitonic effects are important. However …
Robust Analytic-Continuation Approach to Many-Body GW Calculations
The analytic continuation of the GW self-energy from the imaginary to the real-energy axis is
a central difficulty for approaches exploiting the favorable properties of response functions at …
a central difficulty for approaches exploiting the favorable properties of response functions at …
Electronic structure of Na, K, Si, and LiF from self-consistent solution of Hedin's equations including vertex corrections
AL Kutepov - Physical Review B, 2016 - APS
A few self-consistent schemes to solve the Hedin equations are presented. They include
vertex corrections of different complexity. Commonly used quasiparticle approximation for …
vertex corrections of different complexity. Commonly used quasiparticle approximation for …
Exceptional performance driven by planar honeycomb structure in a new high temperature thermoelectric material BaAgAs
K Peng, Z Zhou, H Wang, H Wu, J Ying… - Advanced Functional …, 2021 - Wiley Online Library
The discovery of new, high‐performing thermoelectrics is of vital importance to promoting
thermal energy conversion efficiency. Herein, a new p‐type thermoelectric material BaAgAs …
thermal energy conversion efficiency. Herein, a new p‐type thermoelectric material BaAgAs …
Exploring the statically screened correction to the self-energy: Charged excitations and total energies of finite systems
Electron correlation in finite and extended systems is often described in an effective single-
particle framework within the GW approximation. Here, we use the statically screened …
particle framework within the GW approximation. Here, we use the statically screened …
Exceptional Thermoelectric Performance Enabled by High Carrier Mobility and Intrinsically Low Lattice Thermal Conductivity in Phosphide Cd3P2
L Fan, K Peng, Z Zhou, Y Yan, C Ran… - Chemistry of …, 2022 - ACS Publications
A novel thermoelectric Cd3P2 is obtained via regulating carrier concentrations. Ultrahigh
carrier mobilities over 1500 cm2 V–1 s–1 are observed at room temperature, which is …
carrier mobilities over 1500 cm2 V–1 s–1 are observed at room temperature, which is …
Linearized self-consistent quasiparticle GW method: Application to semiconductors and simple metals
We present a code implementing the linearized quasiparticle self-consistent GW method
(LQSGW) in the LAPW basis. Our approach is based on the linearization of the self-energy …
(LQSGW) in the LAPW basis. Our approach is based on the linearization of the self-energy …
Electronic band structure of cuprous and silver halides: An all-electron study
Group IB metal halides (Cu X and Ag X, X= Cl, Br, and I) are widely used in optoelectronic
devices and photochemical catalysis due to their appropriate optical and electronic …
devices and photochemical catalysis due to their appropriate optical and electronic …