PyPWDFT is a pure-Python package for performing plane-wave DFT calculations. PyPWDFT is designed with the aim of teaching students the inner workings of a PW-DFT code.

In contrast to localized orbital DFT, the basis functions in plane wave DFT are not 'spawned' by the atoms but by the unit cell. The number of plane waves is determined by the number of …

Mar 25, 2022 · I want to generate a matrix or a 2d array of size (M*N) where each column of the matrix (2D array in python) contain the data of a travelling sine wave, y = sin(k*x-w*t). So, I …

Mar 29, 2022 · To do this, I've set the parameters for the plane wave and generate wave for any time instants like as follows: So, the plane wave would be. that gives a smooth plane wave as …

Aug 15, 2018 · GPAW is a density-functional theory (DFT) Python code based on the projector-augmented wave (PAW) method and the atomic simulation environment (ASE). The wave …

May 18, 2023 · DFTpy is an orbital-free Density Functional Theory (OF-DFT) code based on a plane-wave expansion of the electron density developed by PRG at Rutgers University …

Jan 6, 2025 · GPAW is a density-functional theory (DFT) Python code based on the projector-augmented wave (PAW) method and the atomic simulation environment (ASE). It uses plane …

About An implementation of the Plane Wave Discontinuous Galerkin Method in Python for wave problems in 2d and 3d

A plane-wave basis DFT code, which is written with python. This code is translated from the julia code by f-fathurrahman [1], and the purpose is to get a better understanding about plane-wave …

Dec 2, 2024 · legume (le GUided Mode Expansion) is a python implementation of the GME method for photonic crystal slabs, including multi-layer structures. Plane-wave expansion for …