Implementation strategies in phonopy and phono3py
Scientific simulation codes are public property sustained by the community. Modern
technology allows anyone to join scientific software projects, from anywhere, remotely via …
technology allows anyone to join scientific software projects, from anywhere, remotely via …
The basics of electronic structure theory for periodic systems
When density functional theory is used to describe the electronic structure of periodic
systems, the application of Bloch's theorem to the Kohn-Sham wavefunctions greatly …
systems, the application of Bloch's theorem to the Kohn-Sham wavefunctions greatly …
The SIESTA method for ab initio order-N materials simulation
We have developed and implemented a selfconsistent density functional method using
standard norm-conserving pseudopotentials and a flexible, numerical linear combination of …
standard norm-conserving pseudopotentials and a flexible, numerical linear combination of …
Efficient Implementation of a van der Waals Density Functional:<? format?> Application to Double-Wall Carbon Nanotubes
We present an efficient implementation of the van der Waals density functional of Dion et
al.[Phys. Rev. Lett. 92, 246401 (2004)] PRLTAO 0031-9007 10.1103/PhysRevLett …
al.[Phys. Rev. Lett. 92, 246401 (2004)] PRLTAO 0031-9007 10.1103/PhysRevLett …
Linking in situ charge accumulation to electronic structure in doped SrTiO3 reveals design principles for hydrogen-evolving photocatalysts
Recently, high solar-to-hydrogen efficiencies were demonstrated using La and Rh co-doped
SrTiO3 (La, Rh: SrTiO3) incorporated into a low-cost and scalable Z-scheme device, known …
SrTiO3 (La, Rh: SrTiO3) incorporated into a low-cost and scalable Z-scheme device, known …
Ab initio study of ferroelectric domain walls in
B Meyer, D Vanderbilt - Physical Review B, 2002 - APS
We have investigated the atomistic structure of the 180 and 90 domain boundaries in the
ferroelectric perovskite compound PbTiO 3 using a first-principles ultrasoft-pseudopotential …
ferroelectric perovskite compound PbTiO 3 using a first-principles ultrasoft-pseudopotential …
Ab initio carbon capture in open-site metal–organic frameworks
During the formation of metal–organic frameworks (MOFs), metal centres can coordinate
with the intended organic linkers, but also with solvent molecules. In this case, subsequent …
with the intended organic linkers, but also with solvent molecules. In this case, subsequent …
Efficient generation of generalized Monkhorst-Pack grids through the use of informatics
P Wisesa, KA McGill, T Mueller - Physical Review B, 2016 - APS
We present a method for rapidly generating efficient k-point grids for Brillouin zone
integration by using a database of precalculated grids. Benchmark results on 102 randomly …
integration by using a database of precalculated grids. Benchmark results on 102 randomly …
Structural and Electronic Properties and Stability of MXenes Ti2C and Ti3C2 Functionalized by Methoxy Groups
AN Enyashin, AL Ivanovskii - The Journal of Physical Chemistry C, 2013 - ACS Publications
The properties of MX enes, a new group of quasi-2D d-metal carbide or nitride
nanomaterials derived from the MAX phases by chemical exfoliation, can be very sensitive …
nanomaterials derived from the MAX phases by chemical exfoliation, can be very sensitive …
The mechanism of carbon dioxide adsorption in an alkylamine-functionalized metal–organic framework
The mechanism of CO2 adsorption in the amine-functionalized metal–organic framework
mmen-Mg2 (dobpdc)(dobpdc4–= 4, 4′-dioxidobiphenyl-3, 3′-dicarboxylate; mmen= N …
mmen-Mg2 (dobpdc)(dobpdc4–= 4, 4′-dioxidobiphenyl-3, 3′-dicarboxylate; mmen= N …