The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy
The GW approximation in electronic structure theory has become a widespread tool for
predicting electronic excitations in chemical compounds and materials. In the realm of …
predicting electronic excitations in chemical compounds and materials. In the realm of …
Advanced capabilities for materials modelling with Quantum ESPRESSO
Q uantum ESPRESSO is an integrated suite of open-source computer codes for quantum
simulations of materials using state-of-the-art electronic-structure techniques, based on …
simulations of materials using state-of-the-art electronic-structure techniques, based on …
Cation-induced band-gap tuning in organohalide perovskites: interplay of spin–orbit coupling and octahedra tilting
Organohalide lead perovskites have revolutionized the scenario of emerging photovoltaic
technologies. The prototype MAPbI3 perovskite (MA= CH3NH3+) has dominated the field …
technologies. The prototype MAPbI3 perovskite (MA= CH3NH3+) has dominated the field …
Relativistic GW calculations on CH3NH3PbI3 and CH3NH3SnI3 Perovskites for Solar Cell Applications
Abstract Hybrid AMX3 perovskites (A= Cs, CH3NH3; M= Sn, Pb; X= halide) have
revolutionized the scenario of emerging photovoltaic technologies, with very recent results …
revolutionized the scenario of emerging photovoltaic technologies, with very recent results …
Many-body perturbation theory calculations using the yambo code
Abstract yambo is an open source project aimed at studying excited state properties of
condensed matter systems from first principles using many-body methods. As input, yambo …
condensed matter systems from first principles using many-body methods. As input, yambo …
GW method and Bethe–Salpeter equation for calculating electronic excitations
X Leng, F **, M Wei, Y Ma - Wiley Interdisciplinary Reviews …, 2016 - Wiley Online Library
The introduction of GW approximation to the electron's self‐energy by Hedin in the 1960s,
where G and W denote the one‐particle Green's function and the screened Coulomb …
where G and W denote the one‐particle Green's function and the screened Coulomb …
Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions
The efficient implementation of electronic structure methods is essential for first principles
modeling of molecules and solids. We present here a particularly efficient common …
modeling of molecules and solids. We present here a particularly efficient common …
Construction of novel ZnO/Ga2SSe (GaSe) vdW heterostructures as efficient catalysts for water splitting
WX Zhang, JT Hou, M Bai, C He, JR Wen - Applied Surface Science, 2023 - Elsevier
Type-II heterostructures constructed from two-dimensional semiconductor materials have
been proved to be an effective way to solve the environmental crisis. In this work, the stability …
been proved to be an effective way to solve the environmental crisis. In this work, the stability …
Black-phosphorus-analogue tin monosulfide: an emerging optoelectronic two-dimensional material for high-performance photodetection with improved stability under …
It is widely known that excellent intrinsic electronic and optoelectronic advantages of black
phosphorus (BP) make it attractive for applications in transistor, logic and optoelectronic …
phosphorus (BP) make it attractive for applications in transistor, logic and optoelectronic …
Implementation and Validation of Fully Relativistic GW Calculations: Spin–Orbit Coupling in Molecules, Nanocrystals, and Solids
We present an implementation of G 0 W 0 calculations including spin–orbit coupling (SOC)
enabling investigations of large systems, with thousands of electrons, and we discuss results …
enabling investigations of large systems, with thousands of electrons, and we discuss results …