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.
Questions related to corrections due to dispersion effects in matter modeling.
Refers to the mathematical model of ferromagnetism in statistical mechanics. The model consists of discrete variables that represent magnetic dipole moments of atomic "spins" that can be in one of two…
For questions related to the history of materials modeling.
Refers to a model which is treated as infinitely repeating, for example so as to use plane-wave basis functions and capture long-range electrostatic interactions.
Questions concerning the various electrostatic models of materials.
Questions related to the binding energy of a system, i.e., the amount of energy required to separate a particle from a system of particles or to disperse all the particles of the system, especially as…
For questions about the software AVOGADRO.
Questions concerning exchange-correlation terms in materials modeling calculations.
For questions related to superconductivity in materials.
Questions about experimental science related in any way to matter and of interest to some matter modelers.
For questions regarding optimizations of unit cell dimensions.
Questions about radial distributions functions: g(r).
Questions about dipoles or dipole moments
Questions about quantum dynamics methods (MCTDH, t-DMRG, Feynman integral dynamics, etc.), or in some cases about quantum dynamics itself. Quantum dynamics is usually the dynamics of wavefunctions, de…
For questions about electronic structures methods that use excitations from multiple references to model correlation. These are often prefixed with MR (e.g. MR-CC, MR-CI, MR-PT)
For questions about GPAW (or about any related science which overlaps with the interests of members of the GPAW community), a Python based DFT code based on the projector-augmented-wave (PAW) method…
Questions related to alloys.
Questions relating to simulating the mechanical properties of materials.
Questions concerning educational background in relation to materials modeling.
Refers to a mathematical description of a quantum state of a system.
For questions concerning CALPHAD (CALculation of PHAse Diagrams), a methodology introduced in the 1960s by Larry Kaufman.
Refers to the modeling of molecular systems with classical mechanics (e.g. Hooke's Law).
Questions related to nanoparticles. A nanoparticle is usually defined as a particle of matter that is between 1 and 100 nanometres in diameter.
Questions related to special quasi-random structures.
For questions related to theory or application of optimization techniques in matter modeling.
Questions related to the lattice dynamics of solids.
Questions pertaining to electric fields wrt materials modeling.
For questions related to the Heisenberg model Hamiltonian.
For questions about determining/optimizing transitions states of chemical reactions
Questions about the RDkit software.
For questions about algorithms and numerical methods.
Questions about reaction mechanisms.
Questions about the HSE06 functional.
Questions about mathematical derivations.