Center for Nonlinear Studies

Walter Malone

Postdoc
T1/CNLS

Machine Learning/Semi-Empirical Theory

Walter Malone

Office: TA-3, Bldg 200, Room 276
Mail Stop: B258
Phone:
Fax:

wfmalone@lanl.gov
home page

Research highlight

My research at CNLS focuses on applying machine learning techniques to quantum chemistry problems. Currently, to model a system at the atomic scale one usually faces a tradeoff between accuracy and scalability. Computationally reliable methods are usually too expensive to apply to large systems. To remedy this problem, I am working to utilize machine learning to modify the semi-empirical parameters present in many computationally inexpensive semi-empirical quantum chemistry methods. These modified methods will retain the accuracy of the more expensive and accurate method they were trained to. Of particular interest are semi-empirical methods that contain an explicit treatment of d-orbitals. An improved parametrization of these methods will vastly increase the different types of molecules that can be studied in this way, and will lead to many more potential applications such as photovoltaics.

Educational Background/Employment:

2019, Ph.D. Physics, University of Central Florida, Orlando, Florida
2016, M.S. Physics, University of Central Florida, Orlando, Florida
2014, B.S. Physics, University of Portland, Portland, Oregon
Employment:
- 2019-Present, Postdoctoral Research Associate, CNLS/T-1, Los Alamos National Laboratory, Los Alamos, NM

Research Interests:

Selected Recent Publications:

For a complete publication list see:

W. Malone, B. Nebgen, A. White, Y. Zhang, H. Song, J. A. Bjorgaard, A. E. Sifain, B. Rodriguez-Hernandez, V. M. Freixas, S. Fernandez-Alberti, A. E. Roitberg, T. R. Nelson, S. Tretiak, NEXMD Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations, J. Chem. Theory Comput. 16, 5771-5783 (2020).
G. Zhou, B. Nebgen, N. Lubbers, W. Malone, A. M.N. Niklasson, S. Tretiak, Graphics processing unit-accelerated semiempirical Born Oppenheimer molecular dynamics using PyTorch, J. Chem. Theory Comput. 16, 4951-4962 (2020).
W. Malone, A. Kara, A coverage dependent study of the adsorption of pyridine on the (111) coinage metal surfaces, Surf. Sci. 693, 121525 (2020).
W. Malone, W. E. Kaden, A. Kara, Using DFT Models of Thiophene Adsorption at Transition Metal Interfaces to Interpret Periodic Trends in Thiophene Hydrodesulfurization on Transition Metal Sulfides, Catal. Lett. 149, 2953-2960 (2019).