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.
For questions about matter modeling software. Questions can be about usage or recommendations.
141 questions
Questions related to the open source materials modeling framework, Quantum Espresso.
for questions looking for a single specific, or a small number of (citable) references.
103 questions
Questions about the band structure of solids. Band theory forms the foundation of the understanding of all solid-state devices.
89 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…
79 questions
For questions about quantum chemistry.
For questions about ab-initio (first principle) calculations.
76 questions
Questions to do with molecular modeling.
72 questions
For questions about computational chemistry.
72 questions
Questions of the form "Is there a software that can do...?" and similar.
For questions concerning electronic structure concepts and calculations.
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 high performance computing (HPC) as it relates to matter modeling.
59 questions
For all matters related to condensed matter physics.
58 questions
For questions about crystal structure.
51 questions
For questions about magnetic systems and materials
46 questions
For questions related to the Gaussian electronic structure program
45 questions
Questions related to mathematical modeling of materials systems.
42 questions
For questions about the usage and construction of electronic structure basis sets.
39 questions
Refers to the branch of mechanics that deals with the mathematical description of the motion and interaction of subatomic particles, in particular electrons.
Questions concerning crystallography, the science of determining the arrangement of atoms in crystalline solids.
37 questions
Questions examining the various types of Hamiltonian models that are used in materials modeling.
37 questions
Questions about finding the molecular or material geometry that has the lowest energy.
37 questions
For questions about (or related to) the software LAMMPS.
36 questions
Questions related to phonons as applicable to the field of materials science.
35 questions
Questions asking for assistance with the use or compilation of a software.
35 questions
For questions about spectroscopy.
34 questions
Questions regarding the various types of visualization software for materials modeling.
32 questions
Questions relating to symmetries and symmetry groups encountered in materials modeling.
31 questions
Questions relating to the discipline of statistical thermodynamics.
For questions around the modeling and description of materials surfaces
29 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.
28 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…
27 questions
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