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 matter modeling software. Questions can be about usage or recommendations.
for questions looking for a single specific, or a small number of (citable) references.
For questions related to the use of or theory behind classical or ab initio molecular dynamics.
For questions concerning electronic structure concepts and calculations.
Questions to do with molecular modeling.
For questions about use of the Vienna Ab initio Simulation Package (VASP).
For questions about ab-initio (first principle) calculations.
For questions about crystal structure.
For questions about the usage and construction of electronic structure basis sets.
Questions related to the open source materials modeling framework, Quantum Espresso.
Questions concerning high performance computing (HPC) as it relates to matter modeling.
For questions about computational chemistry.
For questions about quantum chemistry.
For all matters related to condensed matter physics.
For questions related to the Gaussian electronic structure program
Refers to the approximation of core electrons by effective potentials. Used in plane-wave and Gaussian based theories.
For questions around the modeling and description of materials surfaces
For questions about magnetic systems and materials
Questions related to the ab initio quantum chemistry software package Q-Chem. Q-Chem includes DFT/HF calculations as well as high level post-HF correlation methods.
Questions about the band structure of solids. Band theory forms the foundation of the understanding of all solid-state devices.
For questions seeking open source software or databases to solve a modeling problem.
For questions about the design and use of specific exchange-correlation density functionals
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 (or related to) the software LAMMPS.
Temporary tracking tag for questions moved from the Chemistry Stack Exchange.
Questions examining the various types of Hamiltonian models that are used in materials modeling.
Questions related to mathematical modeling of materials systems.
Questions related to the Kohn-Sham approach to DFT.
Questions related with quantum Monte Carlo methods.
Refers to forces that mediate interaction between molecules, including forces of attraction or repulsion which act between molecules and other types of neighboring particles, e.g. atoms or ions.
For questions about applying or developing QM/MM (quantum-mechanics/molecular-mechanics) hybrid models .
Questions regarding the various types of visualization software for materials modeling.
For questions about finding and using databases of material and molecular properties.
Questions concerning molecular and solid vibrational modes.
For questions related to performing calculation using the self consistent field (SCF) algorithm, for example Hartree-Fock and Kohn-Sham Density Functional Theory.