dft topic

DENSITY FUNCTIONAL THEORY EXERCISES. 本习题解答针对 DAVID S. SHOLL 的 Density functional theory: a practical introduction[1]一书。理论依据为密度泛函(DFT)理论，电子的交换关联使用广义梯度近似(GGA)下的...

cndaqiang

Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry

Chengcheng-Xiao

Python package for eigenchannels, vibrations and inelastic electron transport based on SIESTA/TranSIESTA DFT

tfrederiksen

A repository for the implementation of common workflow interfaces across materials-science codes and plugins

aiidateam

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.

Quantum-Accelerators

Multi-NILM: Multi Label Non Intrusive Load Monitoring

ChristoferNal

Simulates pruned DFT spread FBMC and compares the performance to OFDM, SC-FDMA and conventional FBMC. The included classes (QAM, DoublySelectiveChannel, OFDM, FBMC) can be reused in other projects.

rnissel

DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format

patonlab

a python package for computing magnetic interaction parameters

mailhexu

Open source graphical interface to various DFT/Quantum chemistry codes

JannickWeisshaupt