oM11plus Implementation

Overview

This research project focuses on implementing and optimizing a novel Density Functional Theory (DFT) functional called oM11plus into the widely-used open-source quantum chemistry package PySCF. The work is conducted under the supervision of Dr. Benjamin Janesko at Texas Christian University.

Background

Density Functional Theory is a computational quantum mechanical modeling method used to investigate the electronic structure of many-body systems, particularly atoms, molecules, and condensed phases. The accuracy of DFT calculations depends heavily on the choice of exchange-correlation functional.

Technical Work

Implementation

• Language: Python, integrating with PySCF’s existing architecture
• Functional Form: Implementation of the oM11plus meta-GGA functional
• Integration: Seamless compatibility with PySCF’s existing workflow and tools

Benchmarking

• Dataset: GMTKN55 “Chemical Zoo” database—a comprehensive set of 55 benchmark datasets
• Metrics: Mean absolute errors across thermochemistry, barrier heights, and non-covalent interactions
• Comparison: Performance evaluation against existing functionals in the literature

Optimization

• Method: Regression modeling to reparametrize functional coefficients
• Goal: Maximize accuracy across diverse chemical applications while maintaining computational efficiency

Research Impact

This work contributes to the open-source computational chemistry community by making cutting-edge DFT methods accessible to researchers worldwide. The implementation will be made available through the PySCF package upon completion.