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 materials modeling software. Questions can be about usage or recommendations.
for questions looking for a single specific, or a small number of (citable) references.
31 questions
For questions concerning electronic structure concepts and calculations.
Questions to do with molecular modeling in materials science.
For questions related to the use of or theory behind classical or ab initio molecular dynamics.
For questions about ab-initio (first principle) calculations.
18 questions
For questions about the usage and construction of electronic structure basis sets.
15 questions
For questions about use of the Vienna Ab initio Simulation Package (VASP).
14 questions
For questions about crystal structure.
12 questions
Questions related to the open source materials modeling framework, Quantum Espresso.
11 questions
For questions around the modeling and description of materials surfaces
11 questions
For questions about magnetic systems and materials
11 questions
For all matters related to condensed matter physics.
10 questions
For questions about computational chemistry.
For questions about quantum chemistry.
9 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.
9 questions
For questions seeking open source software or databases to solve a modeling problem.
8 questions
Questions examining the various types of Hamiltonian models that are used in materials modeling.
8 questions
Questions concerning high performance computing (HPC) as it relates to materials modeling.
8 questions
Questions related with quantum Monte Carlo methods.
8 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
Questions concerning molecular and solid vibrational modes.
7 questions
Refers to the approximation of core electrons by effective potentials. Used in plane-wave and Gaussian based theories.
7 questions
For questions related to the Gaussian electronic structure program
7 questions
Questions related to molecular interactions when calculating quantities in materials science.
6 questions
For questions related to Monte Carlo methods, which solve deterministic numerical problems via a probabilistic sampling approach.
6 questions
treated as infinitely repeating, for example so as to use plane-wave basis functions and capture long-range electrostatic interactions.
6 questions
Questions related to phonons as applicable to the field of materials science.
6 questions
For questions about QM/MM (quantum-mechanics/molecular-mechanics).
6 questions
For questions about the design and use of specific exchange-correlation density functionals
5 questions
Questions about the band structure of solids. Band theory forms the foundation of the understanding of all solid-state devices.
5 questions
For questions about (or involving) the ORCA electronic-structure package.
5 questions
For questions about (or involving) the MOLPRO electronic-structure package.
5 questions
Questions related to the Kohn-Sham approach to DFT.
5 questions
For questions related to optimization methods in materials modeling.
5 questions
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