Hot answers tagged

19

"Matter modeling" is a term that was coined by Stack Exchangers! That's why the words "matter" and "modeling" next to each other, don't seem to exist in any of the results in a Google search of "Matter Modeling", apart from this Stack Exchange site, Adam Iaizzi's blog post about this SE site, and maybe our community's ...


10

First of all, we assume the matter is constituted by nuclei and electrons, as illustrated by the following figure: Mathematically, the matter is mapped into the following Hamiltonian: $$H=T_e + T_n + V_{ee} + V_{nn} + V_{en} \tag{1}$$ which is called the standard model of condensed matter physics. In principle, all information (ground state/excited state/...


7

Disclaimer: These are just some observations; I don't claim to know the answer to this question. There's a lot of overlap between both camps, but I think people tend to stick mostly with one kind of system, in their research. You may be largely correct - I'd just like to point out that if we are looking at the simulation engines (rather than what people do)...


7

2020 Furness et al: r$^2$SCAN functional The SCAN functional is the most recent meta-GGA functional constructed from first principles, which satisfies all known bounds. However, SCAN is also numerically pathological: getting converged energies requires huge quadrature grids, and constructing pseudopotentials is difficult. This motivated the construction of ...


7

1997 (Marzari & Vanderbilt): MLWF These methods enable a more qualitative view of the electron density by projecting the Bloch wavefunctions into localized Wannier functions [1], which is especially useful when it comes to transition metal systems, but not limited to these. This description enables DFT practitioners to "talk" to the modelling ...


3

2016: Reproducibility of DFT calculations (Lejaeghere et al) Lejaeghere et al.$^1$ compared the calculated values for the equation of states for 71 elemental crystals from 15 different widely used DFT codes employing 40 different potentials. They defined a single parameter, Δ, which allowed the comparison of EOS calculated with different codes, giving a ...


Only top voted, non community-wiki answers of a minimum length are eligible