Tags

For questions about simulations using Density Functional Theory.

Questions about or related to the Vienna ab-initio Simulation Package (VASP).

Questions related to the open source materials modeling framework, Quantum Espresso.

For questions related to the use of or theory behind classical or ab initio molecular dynamics.

For questions about computational chemistry.

For questions about quantum chemistry.

Questions to do with molecular modeling.

Questions about or related to Matter Modeling with Python or Python's relationship to Matter Modeling.

Questions about the band structure of solids. Band theory forms the foundation of the understanding of all solid-state devices.

For questions about matter modeling software.

For questions concerning electronic structure concepts and calculations.

For questions about ab-initio (first principle) calculations.

For questions related to the Gaussian electronic structure program

For questions about using the SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) electronic structure program.

Questions of the form "Is there a software that can do...?" and similar.

Questions about finding the molecular or material geometry that has the lowest energy.

for questions looking for a single specific, or a small number of (citable) references.

For questions about (or related to) the molecular dynamics software LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator).

Questions concerning crystallography, the science of determining the arrangement of atoms in crystalline solids.

For all matters related to condensed matter physics.

Questions concerning high performance computing (HPC).

For questions about the Atomic Simulation Environment (ASE) tools and Python modules

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…

Questions related to mathematical modeling of materials systems.

Questions related to phonons as applicable to the field of materials science.

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 relating to symmetries and symmetry groups encountered in materials modeling.

For questions about (or involving) the ORCA electronic-structure package.

Questions about or related to quantum mechanics.

Questions asking for assistance with the use or compilation of a software.

Questions regarding the various types of visualization software for materials modeling.

For questions about constructing or interpreting density of states (DOS) plots

For questions about or related to the PySCF electronic structure package for Python

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.

For questions about the usage and construction of electronic structure basis sets.

Questions about solid state physics.