DFTabased

DFTabased describes methods, models, and workflows that rely on density functional theory (DFT) to study the electronic structure and properties of molecules, materials, and surfaces. The term encompasses a broad set of approaches unified by the Kohn–Sham framework, where the complex many-electron problem is approximated by non-interacting electrons moving in an effective potential determined by electron density.

In DFTabased calculations, the choice of exchange–correlation functional is central. Common families include local density approximations (LDA), generalized gradient approximations (GGA), meta-GGA functionals, and hybrid functionals that mix exact exchange with DFT exchange. Many DFTabased studies also incorporate dispersion corrections to better capture van der Waals interactions. Calculations are performed with various basis sets or plane-wave representations and often employ pseudopotentials or all-electron approaches, depending on the system and software.

Typical applications cover geometry optimization, vibrational analysis, reaction energetics, and electronic structure investigations such as band structures, densities of states, and charge distributions. DFTabased molecular dynamics, both ab initio and constrained, enable simulations of finite-temperature behavior and reaction pathways. In materials science, DFTabased work supports studies of defects, surfaces, catalysts, and electronic properties of solids.

Software environments for DFTabased work span quantum chemistry packages and materials simulations tools, with common elements including self-consistent field iterations, convergence controls, and compatibility with larger workflows for high-throughput screening. Limitations of DFTabased methods include sensitivity to functional choice, self-interaction and delocalization errors, band-gap underestimation in semiconductors, and computational cost for large or strongly correlated systems. Careful benchmarking and, when needed, advanced methods are used to mitigate these challenges.