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 about the finite element analysis software ABAQUS.
1 question
For questions about the software package ABINIT
4 questions
0 questions
For questions about ab-initio (first principle) calculations.
81 questions
For questions about modeling the adsorption, the process of molecules attaching to a solid surface.
6 questions
Questions about ab-initio molecular dynamics (AIMD).
7 questions
For questions about algorithms and numerical methods.
9 questions
Questions related to alloys.
10 questions
Questions about the ATAT software.
6 questions
For questions about modeling aperiodic bulk structures
5 questions
Questions in which at least one answer contains the result of running a calculation on a computer, or perhaps writing some code.
4 questions
For questions involving materials showing anti-ferromagnetism, or anti-ferromagnetic coupling of electrons.
5 questions
Questions related to macOS / iOS.
2 questions
Questions about atomic physics.
5 questions
For questions about the Atomic Simulation Environment (ASE) tools and Python modules
20 questions
4 questions
Questions about QTAIM (Quantum Theory of Atoms in Molecules).
4 questions
Questions about the software AutoDock.
2 questions
Questions about the ATB software and repository for providing classical molecular force fields for compounds
1 question
For questions about the software AVOGADRO.
11 questions
Questions about the band structure of solids. Band theory forms the foundation of the understanding of all solid-state devices.
Questions about BandUP, the band unfolding software for plane-wave based calculations.
1 question
For questions about the usage and construction of electronic structure basis sets.
43 questions
For questions about correcting basis set superposition errors (BSSE), which tend to occur when evaluating binding energies.
3 questions
Questions related to Bardeen–Cooper–Schrieffer theory of superconductivity in the context of materials modeling.
2 questions
Questions related to Magnetic-Field Density-Functional Theory (BDFT).
2 questions
Questions asking for benchmark CPU/GPU timings or timing comparisons.
5 questions
Questions relating to properties that depend on Berry phase-like quantities
22 questions
Questions about the software BigDFT.
1 question
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
Questions relating to biomaterials modeling.
12 questions
Questions about BoltzTraP, the software for calculating Boltzmann Transport Properties.
1 question
For questions related to the Born-Oppenheimer approximation in materials modeling.
4 questions
Questions about Brillouin zones.
15 questions
0 questions
1
2 3 4 5
12