2D materials and heterostructures for photocatalytic water-splitting: A theoretical perspective
Photocatalytic water-splitting for hydrogen generation by sunlight provides a new route to
address energy and environmental problems. In recent years, tremendous efforts have been …
address energy and environmental problems. In recent years, tremendous efforts have been …
Two-dimensional MXenes: From morphological to optical, electric, and magnetic properties and applications
MXenes, generally referring to two-dimensional (2D) transition-metal carbides, nitrides, and
carbonitrides, have received tremendous attention since the first report in 2011. Extensive …
carbonitrides, have received tremendous attention since the first report in 2011. Extensive …
[HTML][HTML] WIEN2k: An APW+ lo program for calculating the properties of solids
The WIEN2k program is based on the augmented plane wave plus local orbitals (APW+ lo)
method to solve the Kohn–Sham equations of density functional theory. The APW+ lo …
method to solve the Kohn–Sham equations of density functional theory. The APW+ lo …
The ABINIT project: Impact, environment and recent developments
Abinit is a material-and nanostructure-oriented package that implements density-functional
theory (DFT) and many-body perturbation theory (MBPT) to find, from first principles …
theory (DFT) and many-body perturbation theory (MBPT) to find, from first principles …
Electronic-structure methods for materials design
The accuracy and efficiency of electronic-structure methods to understand, predict and
design the properties of materials has driven a new paradigm in research. Simulations can …
design the properties of materials has driven a new paradigm in research. Simulations can …
[HTML][HTML] Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems
Over the last few years, extraordinary advances in experimental and theoretical tools have
allowed us to monitor and control matter at short time and atomic scales with a high degree …
allowed us to monitor and control matter at short time and atomic scales with a high degree …
Intrinsic electric fields in two-dimensional materials boost the solar-to-hydrogen efficiency for photocatalytic water splitting
Two-dimensional (2D) materials with the vertical intrinsic electric fields show great promise
in inhibiting the recombination of photogenerated carriers and widening light absorption …
in inhibiting the recombination of photogenerated carriers and widening light absorption …
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 …
Recent developments in the ABINIT software package
ABINIT is a package whose main program allows one to find the total energy, charge
density, electronic structure and many other properties of systems made of electrons and …
density, electronic structure and many other properties of systems made of electrons and …
Material design for photocatalytic water splitting from a theoretical perspective
Currently, problems associated with energy and environment have become increasingly
serious. Producing hydrogen, a clean and renewable resource, through photocatalytic water …
serious. Producing hydrogen, a clean and renewable resource, through photocatalytic water …