First-principles phonon calculations with phonopy and phono3py
A Togo - Journal of the Physical Society of Japan, 2023 - journals.jps.jp
Harmonic, quasi-harmonic, and anharmonic phonon properties of crystals are getting to be
better predicted using first-principles phonon calculations by virtue of the progress of the …
better predicted using first-principles phonon calculations by virtue of the progress of the …
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 …
[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 …
[HTML][HTML] Materials for hydrogen-based energy storage–past, recent progress and future outlook
Globally, the accelerating use of renewable energy sources, enabled by increased
efficiencies and reduced costs, and driven by the need to mitigate the effects of climate …
efficiencies and reduced costs, and driven by the need to mitigate the effects of climate …
QuantumATK: an integrated platform of electronic and atomic-scale modelling tools
S Smidstrup, T Markussen… - Journal of Physics …, 2019 - iopscience.iop.org
QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by
professional software engineers in collaboration with academic researchers. While different …
professional software engineers in collaboration with academic researchers. While different …
Element replacement approach by reaction with Lewis acidic molten salts to synthesize nanolaminated MAX phases and MXenes
Nanolaminated materials are important because of their exceptional properties and wide
range of applications. Here, we demonstrate a general approach to synthesizing a series of …
range of applications. Here, we demonstrate a general approach to synthesizing a series of …
Quantum‐mechanical condensed matter simulations with CRYSTAL
R Dovesi, A Erba, R Orlando… - Wiley …, 2018 - Wiley Online Library
The latest release of the Crystal program for solid‐state quantum‐mechanical ab initio
simulations is presented. The program adopts atom‐centered Gaussian‐type functions as a …
simulations is presented. The program adopts atom‐centered Gaussian‐type functions as a …
[HTML][HTML] Magnesium based materials for hydrogen based energy storage: Past, present and future
Magnesium hydride owns the largest share of publications on solid materials for hydrogen
storage. The “Magnesium group” of international experts contributing to IEA Task 32 …
storage. The “Magnesium group” of international experts contributing to IEA Task 32 …
ENDF/B-VIII. 0: the 8th major release of the nuclear reaction data library with CIELO-project cross sections, new standards and thermal scattering data
DA Brown, MB Chadwick, R Capote, AC Kahler… - Nuclear Data …, 2018 - Elsevier
We describe the new ENDF/B-VIII. 0 evaluated nuclear reaction data library. ENDF/B-VIII. 0
fully incorporates the new IAEA standards, includes improved thermal neutron scattering …
fully incorporates the new IAEA standards, includes improved thermal neutron scattering …
Route to a superconducting phase above room temperature in electron-doped hydride compounds under high pressure
The recent theory-orientated discovery of record high-temperature superconductivity (T c∼
250 K) in sodalitelike clathrate LaH 10 is an important advance toward room-temperature …
250 K) in sodalitelike clathrate LaH 10 is an important advance toward room-temperature …