### About Me

Originally from southeast Texas, I moved to Athens in 2002 to start my graduate studies under Prof. Henry F. Schaefer. Upon graduation, I was brought on board as a full-time researcher. In 2012, I was named Senior Research Scientist.

Here at the CCQC, I am responsible for the creation of research projects for our graduate students. I then mentor the students through the entire process of a research project; from literature review, performing and analysing computations, and writing a manuscript. I lead students on both application and theoretical research projects.

#### Areas of Research Interest

The overarching goal of my research is to understand the effects that govern molecular interactions through the application of computational chemistry. This can be summarized as:

- High-accuracy computational reaction energetics;
- Development of ab initio quantum mechanical methods that could potentially be applied to presently inaccessible chemical systems applying ab initio quantum chemical techniques to a wide variety of molecular species with multi-reference character
- Efficient implementations of quantum chemical models on modern high-performance computing hardware.
- Development of machine learning models for the description of molecular geometries and properties.

### Software

I have developed or been a part in the development of the following software packages:

##### 1. Psi4

Psi4 is an open-source suite of ab initio quantum chemistry programs designed for efficient, high-accuracy simulations of a variety of molecular properties. It is very easy to use and has an optional Python interface.

Website
Source Code

##### 2. Psi4NumPy

The overall goal of the Psi4NumPy project is to provide an interactive quantum chemistry framework for reference implementations, rapid prototyping, development, and education. To do this, quantities relevant to quantum chemistry are computed with the Psi4 electronic structure package, and subsequently manipulated using the Numerical Python (NumPy) package. This combination provides an interface that is both simple to use and remains relatively fast to execute.

Source Code
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##### 3. Ambit

Ambit is a C++ library for the implementation of tensor product calculations through a clean, concise user interface.

Source Code

##### 4. PES-Learn

PES-Learn is a Python library designed to fit system-specific Born-Oppenheimer potential energy surfaces using modern machine learning models. PES-Learn assists in generating datasets, and features Gaussian process and neural network model optimization routines. The goal is to provide high-performance models for a given dataset without requiring user expertise in machine learning.

Source Code
View Paper

##### 5. Janus

A Python library for adaptive QM/MM methods.

Source Code
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##### 6. v2RDM-CASSCF

A variational 2-RDM-driven CASSCF plugin to Psi4

Source Code
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##### 7. Psi3

Psi3 is a suite of ab initio quantum chemistry programs designed to compute various molecular properties.

Source Code
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