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DOE OSTI · 3020368

Ab initio Molecular Dynamics Beyond Density Functional Theory

Chan, Garnet K. [California Institute of Technology (CalTech), Pasadena, CA (United States)] (ORCID:0000000180096038)
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Abstract

The funding from this award supported the development of new theoretical methods that both increase the accuracy of quantum simulations beyond that of density functional theory, as well as reduce the cost of such simulations, for example, through machine learning and algorithmic improvements. The improvements lead to, in some cases, orders of magnitude increases in simulation speed as well as orders of magnitude increase in accuracy, compared to before this work was started. This translates to both greater certainty in making predictions about chemical phenomena that are currently studied computationally, as well as laying the ground-work for the study of new areas of chemistry that have not traditionally been simulated, because of the new time-scales and accuracies that can be reached.

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Chan, Garnet K. [California Institute of Technology (CalTech), Pasadena, CA (United States)] (ORCID:0000000180096038). 2026-02-24. Ab initio Molecular Dynamics Beyond Density Functional Theory. https://doi.org/10.2172/3020368

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