Tags
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.
1364 questions
Questions about or related to the Vienna ab-initio Simulation Package (VASP).
649 questions
Questions related to the open source materials modeling framework, Quantum Espresso.
610 questions
For questions related to the use of or theory behind classical or ab initio molecular dynamics.
511 questions
For questions about computational chemistry.
337 questions
For questions about quantum chemistry.
268 questions
Questions about or related to Matter Modeling with Python or Python's relationship to Matter Modeling.
245 questions
Questions about the band structure of solids. Band theory forms the foundation of the understanding of all solid-state devices.
229 questions
For questions concerning electronic structure concepts and calculations.
215 questions
For questions about ab-initio (first principle) calculations.
199 questions
For questions related to the Gaussian electronic structure program
190 questions
Questions of the form "Is there a software that can do...?" and similar.
184 questions
for questions looking for a single specific, or a small number of (citable) references.
180 questions
For questions about (or related to) the molecular dynamics software LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator).
166 questions
For questions about using the SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) electronic structure program.
162 questions
Questions about finding the molecular or material geometry that has the lowest energy.
160 questions
Questions concerning crystallography, the science of determining the arrangement of atoms in crystalline solids.
151 questions
For all matters related to condensed matter physics.
146 questions
Questions concerning high performance computing (HPC).
141 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…
141 questions
For questions about the Atomic Simulation Environment (ASE) tools and Python modules
136 questions
Questions related to mathematical modeling of materials systems.
123 questions
Questions related to phonons as applicable to the field of materials science.
116 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…
109 questions
Questions relating to symmetries and symmetry groups encountered in materials modeling.
98 questions
Questions regarding the various types of visualization software for materials modeling.
96 questions
Questions asking for assistance with the use or compilation of a software.
94 questions
For questions about constructing or interpreting density of states (DOS) plots
93 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.
91 questions
For questions about (or involving) the ORCA electronic-structure package.
91 questions
For questions about or related to the PySCF electronic structure package for Python
86 questions