GitHub

Simple python script to plot band structure from QuantumESPRESSO and VASP

Notifications You must be signed in to change notification settings Some simple python scripts to plot bandstructures from DFT programmes. So far we have vasp_bandplot.py (for VASP) and qe_bandplot.py ...
GitHub

Python package to process electronic structure calculation data (e.g., continuum solvation free energy) and statistical mechanics data (e.g., NASA polynomials) from Gaussian16 ...

We have provided a notebook of examples that calculate the free energy of solvation, in dft_toolbox/notebooks/DFT_Toolbox_Code_Snippets.ipynb.
C&EN

DFT-Based Calculation of the Vibrational Sum Frequency Generation Spectrum of Noncentrosymmetric Domains Interspersed in an Amorphous Matrix

Vibrational sum frequency generation (SFG) spectroscopy can selectively probe noncentrosymmetric arrangements of molecules or crystalline domains buried in amorphous bulk phases. This attribute makes ...
IEEE

A centered DFT-based discrete fractional Fourier transform and its application to chirp signal parameter estimation

Abstract: We propose a new discrete fractional Fourier transform (DFrFT) scheme based on eigentransforms of the centered DFT matrix and present its application to chirp parameter estimation problem.
IEEE

The revised direct batch evaluation algorithm of optimal eigenvectors of the DFT matrix using the notion of Moore-Penrose matrix pseudoinverse

Abstract: The problem of batch generation of orthonormal Hermite-Gaussian-like eigenvectors separately for each eigenspace of the DFT matrix F is reconsidered. The singular value decomposition (SVD) ...