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 use of the Vienna Ab initio Simulation Package (VASP).
For questions about matter modeling software. Questions can be about usage or recommendations.
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.
Questions about the band structure of solids. Band theory forms the foundation of the understanding of all solid-state devices.
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 about ab-initio (first principle) calculations.
For questions about computational chemistry.
Questions to do with molecular modeling.
For questions about quantum chemistry.
Questions of the form "Is there a software that can do...?" and similar.
For questions concerning electronic structure concepts and calculations.
Questions concerning high performance computing (HPC) as it relates to matter modeling.
For questions about crystal structure.
For all matters related to condensed matter physics.
For questions about magnetic systems and materials
For questions related to the Gaussian electronic structure program
For questions about the usage and construction of electronic structure basis sets.
Questions related to mathematical modeling of materials systems.
Questions related to phonons as applicable to the field of materials science.
For questions about materials modeling scripts written in the Python programming language. Questions should focus on interfacing with existing packages and aspects related to modeling, not general deb…
Questions concerning crystallography, the science of determining the arrangement of atoms in crystalline solids.
Questions about finding the molecular or material geometry that has the lowest energy.
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 about (or related to) the software LAMMPS.
Questions examining the various types of Hamiltonian models that are used in materials modeling.
Questions relating to symmetries and symmetry groups encountered in materials modeling.
Questions regarding the various types of visualization software for materials modeling.
For questions about spectroscopy.
For questions seeking open source software or databases to solve a modeling problem.
Questions concerning molecular and solid vibrational modes.
For questions around the modeling and description of materials surfaces
GROMACS software package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. Primarily designed for biochemical molecules…
Questions regarding k-points in crystal geometric settings.