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.
For questions about matter modeling software. Questions can be about usage or recommendations.
62 questions
for questions looking for a single specific, or a small number of (citable) references.
38 questions
For questions related to the use of or theory behind classical or ab initio molecular dynamics.
30 questions
For questions concerning electronic structure concepts and calculations.
28 questions
Questions to do with molecular modeling.
26 questions
For questions about use of the Vienna Ab initio Simulation Package (VASP).
23 questions
For questions about ab-initio (first principle) calculations.
19 questions
For questions about crystal structure.
17 questions
For questions about the usage and construction of electronic structure basis sets.
16 questions
Questions related to the open source materials modeling framework, Quantum Espresso.
15 questions
Questions concerning high performance computing (HPC) as it relates to matter modeling.
15 questions
For questions about computational chemistry.
15 questions
For questions about quantum chemistry.
13 questions
For all matters related to condensed matter physics.
13 questions
For questions related to the Gaussian electronic structure program
12 questions
Refers to the approximation of core electrons by effective potentials. Used in plane-wave and Gaussian based theories.
11 questions
For questions around the modeling and description of materials surfaces
11 questions
For questions about magnetic systems and materials
11 questions
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.
11 questions
Questions about the band structure of solids. Band theory forms the foundation of the understanding of all solid-state devices.
11 questions
For questions seeking open source software or databases to solve a modeling problem.
11 questions
For questions about the design and use of specific exchange-correlation density functionals
10 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…
10 questions
For questions about (or related to) the software LAMMPS.
9 questions
Temporary tracking tag for questions moved from the Chemistry Stack Exchange.
9 questions
Questions examining the various types of Hamiltonian models that are used in materials modeling.
9 questions
Questions related to mathematical modeling of materials systems.
9 questions
Questions related to the Kohn-Sham approach to DFT.
9 questions
Questions related with quantum Monte Carlo methods.
9 questions
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.
8 questions
For questions about applying or developing QM/MM (quantum-mechanics/molecular-mechanics) hybrid models .
8 questions
Questions regarding the various types of visualization software for materials modeling.
7 questions
For questions about finding and using databases of material and molecular properties.
7 questions
Questions concerning molecular and solid vibrational modes.
7 questions
For questions related to performing calculation using the self consistent field (SCF) algorithm, for example Hartree-Fock and Kohn-Sham Density Functional Theory.
7 questions
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