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 related to 2-dimensional materials which are periodic, i.e. crystalline.
17 questions
Questions related to the design of materials (cost-effectiveness, functionality, fabrication procedures, etc.)
17 questions
Questions related to the GAMESS(US) or GAMESS(UK) software.
16 questions
For questions about the use of Crystallographic Information File – file format used in structural sciences.
16 questions
Questions related to the tight binding method in materials science.
16 questions
Questions related with quantum Monte Carlo methods.
16 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.
16 questions
For questions about group theory and applications of symmetry groups of a configuration space.
16 questions
Questions related to polymers.
15 questions
For questions related to the Coupled Cluster electronic structure method.
15 questions
Questions related to the various types of interatomic potentials that are used in materials modeling.
15 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.
15 questions
For questions about using the SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) electronic structure program.
15 questions
The properties of graphene and their modelling.
15 questions
Questions about Brillouin zones.
15 questions
For questions about "spin angular momentum", spin states, and anything else having to do with spin.
15 questions
Questions about charge density.
14 questions
For questions about the PySCF electronic structure module for Python
14 questions
For questions about (or involving) the MOLPRO electronic-structure package.
14 questions
Question relating to structure in materials modeling. Can be on any scale.
14 questions
Questions related to molecular interactions when calculating quantities in materials science.
14 questions
Refers to an atom or molecule with an electronic configuration in a higher than normal energy state than it's ground-state. The excited-state may relax radiatively or non-radiatively.
14 questions
Questions associated with relativistic concepts and methods in materials science.
13 questions
Refers to the thermodynamic quantity representing both enthalpy and entropy factors.
13 questions
For 1- and 2-electron integrals in electronic structure calculations, before Hartree-Fock or some other type of self-consistent-field calculation, or the integral transformation which is done after HF…
13 questions
Questions related to spin models wrt materials modeling.
13 questions
Questions related to nanostructures in materials modeling.
13 questions
Questions related to DFT+U, where U is an extra term involving the Hubbard potential.
13 questions
Questions about the GW approximation or the Bethe-Salpeter Equation (BSE).
13 questions
Questions about dichalcogenides.
13 questions
Questions about optical properties.
13 questions
Questions requesting for an input file or part of an input file in order to do a certain thing in a specific software.
12 questions
Questions about potentiology.
12 questions
For questions about applying or developing QM/MM (quantum-mechanics/molecular-mechanics) hybrid models .
12 questions
Questions relating to biomaterials modeling.
12 questions
For questions about performing Complete Active Space Self Consistent Field calculations
12 questions
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