The atomic simulation environment—a Python library for working with atoms
The atomic simulation environment (ASE) is a software package written in the Python
programming language with the aim of setting up, steering, and analyzing atomistic …
programming language with the aim of setting up, steering, and analyzing atomistic …
[HTML][HTML] Science and technology roadmap for graphene, related two-dimensional crystals, and hybrid systems
We present the science and technology roadmap for graphene, related two-dimensional
crystals, and hybrid systems, targeting an evolution in technology, that might lead to impacts …
crystals, and hybrid systems, targeting an evolution in technology, that might lead to impacts …
[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 …
From DFT to machine learning: recent approaches to materials science–a review
Recent advances in experimental and computational methods are increasing the quantity
and complexity of generated data. This massive amount of raw data needs to be stored and …
and complexity of generated data. This massive amount of raw data needs to be stored and …
ABINIT: First-principles approach to material and nanosystem properties
ABINIT [http://www. abinit. org] allows one to study, from first-principles, systems made of
electrons and nuclei (eg periodic solids, molecules, nanostructures, etc.), on the basis of …
electrons and nuclei (eg periodic solids, molecules, nanostructures, etc.), on the basis of …
Maximally localized Wannier functions: Theory and applications
The electronic ground state of a periodic system is usually described in terms of extended
Bloch orbitals, but an alternative representation in terms of localized “Wannier functions” …
Bloch orbitals, but an alternative representation in terms of localized “Wannier functions” …
Thermoelectrics: From history, a window to the future
Thermoelectricity offers a sustainable path to recover and convert waste heat into readily
available electric energy, and has been studied for more than two centuries. From the …
available electric energy, and has been studied for more than two centuries. From the …
Orbital-free density functional theory: An attractive electronic structure method for large-scale first-principles simulations
Kohn–Sham Density Functional Theory (KSDFT) is the most widely used electronic structure
method in chemistry, physics, and materials science, with thousands of calculations cited …
method in chemistry, physics, and materials science, with thousands of calculations cited …
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 …
Machine learning for interatomic potential models
The use of supervised machine learning to develop fast and accurate interatomic potential
models is transforming molecular and materials research by greatly accelerating atomic …
models is transforming molecular and materials research by greatly accelerating atomic …