Search Results for "density functional theory matlab"

The density-functional toolkit, DFTK for short, is a collection of Julia routines for experimentation with plane-wave density-functional theory (DFT). The unique feature of this code is its emphasis on simplicity and flexibility with the goal of facilitating algorithmic and numerical developments as well as interdisciplinary collaboration in solid-state research.

DeepH-pack is the official implementation of the DeepH (Deep Hamiltonian) method described in the paper Deep-learning density functional theory Hamiltonian for efficient ab initio electronic-structure calculation and in the Research Briefing. DeepH-pack supports DFT results made by ABACUS, OpenMX, FHI-aims or SIESTA and will support HONPAS.

Implementation of robust dynamic Hamiltonian Monte Carlo methods in Julia. In contrast to frameworks that utilize a directed acyclic graph to build a posterior for a Bayesian model from small components, this package requires that you code a log-density function of the posterior in Julia. Derivatives can be provided manually, or using automatic differentiation. Consequently, this package requires that the user is comfortable with the basics of the theory of Bayesian inference, to the extent...