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 stochastic self-consistent harmonic approximation: calculating vibrational properties of materials with full quantum and anharmonic effects
The efficient and accurate calculation of how ionic quantum and thermal fluctuations impact
the free energy of a crystal, its atomic structure, and phonon spectrum is one of the main …
the free energy of a crystal, its atomic structure, and phonon spectrum is one of the main …
Scaling deep learning for materials discovery
Novel functional materials enable fundamental breakthroughs across technological
applications from clean energy to information processing,,,,,,,,,–. From microchips to batteries …
applications from clean energy to information processing,,,,,,,,,–. From microchips to batteries …
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 …
Enumeration and representation theory of spin space groups
Fundamental physical properties, such as phase transitions, electronic structures, and spin
excitations, in all magnetic ordered materials, were ultimately believed to rely on the …
excitations, in all magnetic ordered materials, were ultimately believed to rely on the …
Enumeration of spin-space groups: Toward a complete description of symmetries of magnetic orders
Symmetries of three-dimensional periodic scalar fields are described by 230 space groups
(SGs). Symmetries of three-dimensional periodic (pseudo) vector fields, however, are …
(SGs). Symmetries of three-dimensional periodic (pseudo) vector fields, however, are …
Scalable synthesis and characterization of multilayer γ-graphyne, new carbon crystals with a small direct band gap
γ-Graphyne is the most symmetric sp2/sp1 allotrope of carbon, which can be viewed as
graphene uniformly expanded through the insertion of two-carbon acetylenic units between …
graphene uniformly expanded through the insertion of two-carbon acetylenic units between …
Catalogue of flat-band stoichiometric materials
Topological electronic flattened bands near or at the Fermi level are a promising route
towards unconventional superconductivity and correlated insulating states. However, the …
towards unconventional superconductivity and correlated insulating states. However, the …
[HTML][HTML] Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems
N Tancogne-Dejean, MJT Oliveira… - The Journal of …, 2020 - pubs.aip.org
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 …
Crystal structure generation with autoregressive large language modeling
The generation of plausible crystal structures is often the first step in predicting the structure
and properties of a material from its chemical composition. However, most current methods …
and properties of a material from its chemical composition. However, most current methods …