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 related to the use of or theory behind classical or ab initio molecular dynamics.
Questions related to the open source materials modeling framework, Quantum Espresso.
For questions about matter modeling software. Questions can be about usage or recommendations.
174 questions
For questions about computational chemistry.
Questions about the band structure of solids. Band theory forms the foundation of the understanding of all solid-state devices.
127 questions
for questions looking for a single specific, or a small number of (citable) references.
125 questions
For questions about quantum chemistry.
124 questions
Questions to do with molecular modeling.
117 questions
For questions about ab-initio (first principle) calculations.
For questions concerning electronic structure concepts and calculations.
109 questions
Questions of the form "Is there a software that can do...?" and similar.
107 questions
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…
94 questions
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…
91 questions
Questions concerning high performance computing (HPC).
87 questions
For questions related to the Gaussian electronic structure program
For all matters related to condensed matter physics.
81 questions
Questions concerning crystallography, the science of determining the arrangement of atoms in crystalline solids.
71 questions
For questions about (or related to) the software LAMMPS.
71 questions
Questions related to mathematical modeling of materials systems.
67 questions
Questions about finding the molecular or material geometry that has the lowest energy.
64 questions
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…
61 questions
For questions about magnetic systems and materials
58 questions
For questions around the modeling and description of materials surfaces
54 questions
Refers to the branch of mechanics that deals with the mathematical description of the motion and interaction of subatomic particles, in particular electrons.
53 questions
Questions regarding the various types of visualization software for materials modeling.
53 questions
Questions asking for assistance with the use or compilation of a software.
53 questions
For questions about the usage and construction of electronic structure basis sets.
52 questions
For questions about crystal structure.
50 questions
Questions relating to symmetries and symmetry groups encountered in materials modeling.
50 questions
For questions about spectroscopy.
49 questions
Questions related to phonons as applicable to the field of materials science.
48 questions
Questions about modeling or theoretical/computational values for physical properties of materials such as ductility, Young's modulus, malleability, conductivity, specific heat capacity, density, etc.
48 questions
Questions regarding k-points in crystal geometric settings.
44 questions
Questions about solid state physics.
44 questions
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