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.

Questions related to corrections due to dispersion effects in matter modeling.
12 questions
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…
12 questions
For questions related to the history of materials modeling.
11 questions
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.
11 questions
Questions concerning the various electrostatic models of materials.
11 questions
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…
11 questions
For questions about the software AVOGADRO.
11 questions
Questions concerning exchange-correlation terms in materials modeling calculations.
11 questions
For questions related to superconductivity in materials.
11 questions
Questions about experimental science related in any way to matter and of interest to some matter modelers.
11 questions
11 questions
For questions regarding optimizations of unit cell dimensions.
10 questions
Questions about radial distributions functions: g(r).
10 questions
Questions about dipoles or dipole moments
10 questions
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…
10 questions
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)
10 questions
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…
10 questions
Questions related to alloys.
10 questions
Questions relating to simulating the mechanical properties of materials.
10 questions
Questions concerning educational background in relation to materials modeling.
10 questions
Refers to a mathematical description of a quantum state of a system.
10 questions
For questions concerning CALPHAD (CALculation of PHAse Diagrams), a methodology introduced in the 1960s by Larry Kaufman.
10 questions
Refers to the modeling of molecular systems with classical mechanics (e.g. Hooke's Law).
10 questions
Questions related to nanoparticles. A nanoparticle is usually defined as a particle of matter that is between 1 and 100 nanometres in diameter.
9 questions
Questions related to special quasi-random structures.
9 questions
For questions related to theory or application of optimization techniques in matter modeling.
9 questions
Questions related to the lattice dynamics of solids.
9 questions
Questions pertaining to electric fields wrt materials modeling.
9 questions
For questions related to the Heisenberg model Hamiltonian.
9 questions
For questions about determining/optimizing transitions states of chemical reactions
9 questions
Questions about the RDkit software.
9 questions
For questions about algorithms and numerical methods.
9 questions
Questions about reaction mechanisms.
9 questions
Questions about the HSE06 functional.
9 questions
Questions about mathematical derivations.
8 questions
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