[HTML][HTML] 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 …
A review of simulation methods in micro/nanoscale heat conduction
Significant progress has been made in the past two decades about the micro/nanoscale
heat conduction. Many computational methods have been developed to accommodate the …
heat conduction. Many computational methods have been developed to accommodate the …
[HTML][HTML] CP2K: An electronic structure and molecular dynamics software package-Quickstep: Efficient and accurate electronic structure calculations
CP2K is an open source electronic structure and molecular dynamics software package to
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …
Optical absorption of interlayer excitons in transition-metal dichalcogenide heterostructures
Interlayer excitons, electron-hole pairs bound across two monolayer van der Waals
semiconductors, offer promising electrical tunability and localizability. Because such …
semiconductors, offer promising electrical tunability and localizability. Because such …
Thickness dependence of work function, ionization energy, and electron affinity of Mo and W dichalcogenides from DFT and GW calculations
Transition-metal dichalcogenides (TMDs) are promising for two-dimensional (2D)
semiconducting devices and novel phenomena. For 2D applications, their work function …
semiconducting devices and novel phenomena. For 2D applications, their work function …
Optimized norm-conserving Vanderbilt pseudopotentials
DR Hamann - Physical Review B—Condensed Matter and Materials …, 2013 - APS
Fully nonlocal two-projector norm-conserving pseudopotentials are shown to be compatible
with a systematic approach to the optimization of convergence with the size of the plane …
with a systematic approach to the optimization of convergence with the size of the plane …
[HTML][HTML] Identifying substitutional oxygen as a prolific point defect in monolayer transition metal dichalcogenides
Chalcogen vacancies are generally considered to be the most common point defects in
transition metal dichalcogenide (TMD) semiconductors because of their low formation …
transition metal dichalcogenide (TMD) semiconductors because of their low formation …
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 …
[HTML][HTML] Optoelectronic crystal of artificial atoms in strain-textured molybdenum disulphide
The isolation of the two-dimensional semiconductor molybdenum disulphide introduced a
new optically active material possessing a band gap that can be facilely tuned via elastic …
new optically active material possessing a band gap that can be facilely tuned via elastic …
Strain-engineered artificial atom as a broad-spectrum solar energy funnel
An optoelectronic material with a spatially varying bandgap that is tunable is highly
desirable for use in photovoltaics, photocatalysis and photodetection. Elastic strain has the …
desirable for use in photovoltaics, photocatalysis and photodetection. Elastic strain has the …