A tag is a keyword or label that categorizes your question with other, similar questions. Using the right tags makes it easier for others to find and answer your question.
For questions related to 2-dimensional materials which are periodic, i.e. crystalline.
Questions about the finite element analysis software ABAQUS.
For questions about the software package ABINIT
For questions about ab-initio (first principle) calculations.
For questions about modeling the adsorption, the process of molecules attaching to a solid surface.
Questions about ab-initio molecular dynamics (AIMD).
For questions about algorithms and numerical methods.
Questions related to alloys.
Questions about the ATAT software.
For questions about modeling aperiodic bulk structures
Questions in which at least one answer contains the result of running a calculation on a computer, or perhaps writing some code.
For questions involving materials showing anti-ferromagnetism, or anti-ferromagnetic coupling of electrons.
Questions related to macOS / iOS.
Questions about atomic physics.
For questions about the Atomic Simulation Environment (ASE) tools and Python modules
Questions about QTAIM (Quantum Theory of Atoms in Molecules).
Questions about the software AutoDock.
Questions about the ATB software and repository for providing classical molecular force fields for compounds
For questions about the software AVOGADRO.
Questions about the band structure of solids. Band theory forms the foundation of the understanding of all solid-state devices.
Questions about BandUP, the band unfolding software for plane-wave based calculations.
For questions about the usage and construction of electronic structure basis sets.
For questions about correcting basis set superposition errors (BSSE), which tend to occur when evaluating binding energies.
Questions related to Bardeen–Cooper–Schrieffer theory of superconductivity in the context of materials modeling.
Questions related to Magnetic-Field Density-Functional Theory (BDFT).
Questions asking for benchmark CPU/GPU timings or timing comparisons.
Questions relating to properties that depend on Berry phase-like quantities
Questions about the software BigDFT.
Questions related to the binding energy of a system, i.e., the amount of energy required to separate a particle from a system of particles or to disperse all the particles of the system, especially as…
Questions relating to biomaterials modeling.
Questions about BoltzTraP, the software for calculating Boltzmann Transport Properties.
For questions related to the Born-Oppenheimer approximation in materials modeling.
Questions about Brillouin zones.