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 …
Electrocatalysis in alkaline media and alkaline membrane-based energy technologies
Hydrogen energy-based electrochemical energy conversion technologies offer the promise
of enabling a transition of the global energy landscape from fossil fuels to renewable energy …
of enabling a transition of the global energy landscape from fossil fuels to renewable energy …
VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code
We present the VASPKIT, a command-line program that aims at providing a robust and user-
friendly interface to perform high-throughput analysis of a variety of material properties from …
friendly interface to perform high-throughput analysis of a variety of material properties from …
Quantum ESPRESSO toward the exascale
Q uantum ESPRESSO is an open-source distribution of computer codes for quantum-
mechanical materials modeling, based on density-functional theory, pseudopotentials, and …
mechanical materials modeling, based on density-functional theory, pseudopotentials, and …
Wannier90 as a community code: new features and applications
W annier90 is an open-source computer program for calculating maximally-localised
Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used …
Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used …
RETRACTED ARTICLE: Evidence of near-ambient superconductivity in a N-doped lutetium hydride
N Dasenbrock-Gammon, E Snider, R McBride… - Nature, 2023 - nature.com
The absence of electrical resistance exhibited by superconducting materials would have
enormous potential for applications if it existed at ambient temperature and pressure …
enormous potential for applications if it existed at ambient temperature and pressure …
Deep potential molecular dynamics: a scalable model with the accuracy of quantum mechanics
We introduce a scheme for molecular simulations, the deep potential molecular dynamics
(DPMD) method, based on a many-body potential and interatomic forces generated by a …
(DPMD) method, based on a many-body potential and interatomic forces generated by a …
[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 …
LOBSTER: Local orbital projections, atomic charges, and chemical‐bonding analysis from projector‐augmented‐wave‐based density‐functional theory
We present an update on recently developed methodology and functionality in the computer
program Local Orbital Basis Suite Toward Electronic‐Structure Reconstruction (LOBSTER) …
program Local Orbital Basis Suite Toward Electronic‐Structure Reconstruction (LOBSTER) …
[HTML][HTML] Recent developments in the PySCF program package
P y SCF is a Python-based general-purpose electronic structure platform that supports first-
principles simulations of molecules and solids as well as accelerates the development of …
principles simulations of molecules and solids as well as accelerates the development of …