QiDawei-PhD-Portfolio

This repository contains my CV and supplementary materials for my PhD application. Below are two of my key software projects.

Crystal Field Analysis

A program designed to fit crystal field Hamiltonian¹ to reproduce energy levels obtained from optical spectroscopy. This program is a wrapper for PyCrystalField². I've expanded its capabilities to include excited states, among other improvements, to make it work out of the box. I am currently preparing a manuscript on this work for publication in a peer-reviewed journal. This program is available here.

NCI Analysis

A co-authored program performing Non Covalent Interactions index³ (NCI) from VASP calculated results. We designed a new algorithm to accurately obtain the derivative of electron density. An example of its output is also included in this repository. This program is available here.

For more details, please refer to the PDFs. Thank you for your consideration.

Footnotes

1. Stevens K W H, 1952. Matrix Elements and Operator Equivalents Connected with the Magnetic Properties of Rare Earth Ions[J/OL]. Proceedings of the Physical Society. Section A, 65(3): 209-215. DOI:10.1088/0370-1298/65/3/308. ↩

2. Scheie A, 2021. PyCrystalField: software for calculation, analysis and fitting of crystal electric field Hamiltonians[J/OL]. Journal of Applied Crystallography, 54(1): 356-362. DOI:10.1107/S160057672001554X. ↩

3. Johnson E R, Keinan S, Mori-Sánchez P, et al, 2010. Revealing Non-Covalent Interactions[J/OL]. Journal of the American Chemical Society, 132(18): 6498-6506. DOI:10.1021/ja100936w. ↩