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 about simulations using Density Functional Theory.
For questions about matter modeling software. Questions can be about usage or recommendations.
For questions about use of the Vienna Ab initio Simulation Package (VASP).
For questions related to the use of or theory behind classical or ab initio molecular dynamics.
for questions looking for a single specific, or a small number of (citable) references.
Questions related to the open source materials modeling framework, Quantum Espresso.
Special tag for certain big-list questions. Answers should only go into detail about one specific topic related to the question. The original question will often present a template format for submitti…
For questions concerning electronic structure concepts and calculations.
Questions about the band structure of solids. Band theory forms the foundation of the understanding of all solid-state devices.
For questions about ab-initio (first principle) calculations.
Questions to do with molecular modeling.
For questions about computational chemistry.
Questions concerning high performance computing (HPC) as it relates to matter modeling.
For questions about quantum chemistry.
For questions about crystal structure.
Questions of the form "Is there a software that can do...?" and similar.
Questions related to phonons as applicable to the field of materials science.
For all matters related to condensed matter physics.
For questions about magnetic systems and materials
For questions about the usage and construction of electronic structure basis sets.
Questions regarding the various types of visualization software for materials modeling.
For questions about (or related to) the software LAMMPS.
For questions seeking open source software or databases to solve a modeling problem.
Refers to the branch of mechanics that deals with the mathematical description of the motion and interaction of subatomic particles, in particular electrons.
For questions related to the Gaussian electronic structure program
Questions regarding k-points in crystal geometric settings.
Questions related to mathematical modeling of materials systems.
Questions about finding the molecular or material geometry that has the lowest energy.
Refers to the approximation of core electrons by effective potentials. Used in plane-wave and Gaussian based theories.
For questions around the modeling and description of materials surfaces
Questions relating to symmetries and symmetry groups encountered in materials modeling.
For questions about the design and use of specific exchange-correlation density functionals
Questions examining the various types of Hamiltonian models that are used in materials modeling.
Questions concerning crystallography, the science of determining the arrangement of atoms in crystalline solids.
For questions related to performing calculation using the self consistent field (SCF) algorithm, for example Hartree-Fock and Kohn-Sham Density Functional Theory.
Questions related with quantum Monte Carlo methods.