Works (6)
Updated: July 5th, 2023 14:15
2023 article
Adaptive basis sets for practical quantum computing
Kwon, H.-Y., Curtin, G. M. M., Morrow, Z., Kelley, C. T., & Jakubikova, E. (2023, April 5). INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Vol. 4.
author keywords: adaptive basis set; potential energy surface; quantum computing
TL;DR:
This work shows that the use of adaptive basis sets, in which exponents and contraction coefficients depend on molecular structure, provide an easy way to dramatically improve the accuracy of quantum chemical calculations without the need to increase the basis set size and thus the number of qubits utilized in quantum circuits.
(via Semantic Scholar)
open access via onlinelibrary.wiley.com (publisher PDF)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, NC State University Libraries, ORCID
Added: April 6, 2023
2021 journal article
Efficient Approximation of Potential Energy Surfaces with Mixed-Basis Interpolation
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17(9), 5673–5683.
TL;DR:
This method is the only known interpolative method that appropriately conserves total energy in systems with both periodic and nonperiodic reaction coordinates and is applied to MD simulations of possible isomerization pathways of azomethane between cis and trans conformers.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science; OpenAlex)
Sources: ORCID, Web Of Science, NC State University Libraries
Added: August 6, 2021
2021 journal article
Interpolation Methods for Molecular Potential Energy Surface Construction
JOURNAL OF PHYSICAL CHEMISTRY A, 125(45), 9725–9735.
TL;DR:
This article serves as a short overview of interpolative methods for the PES construction, including global polynomial interpolations, trigonometric interpolation, modified Shepard interpolation), interpolative moving least-squares, and the automated PESConstruction derived from these.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science; OpenAlex)
Sources: ORCID, Web Of Science, NC State University Libraries
Added: November 4, 2021
2021 article
Reduced-dimensional surface hopping with offline-online computations
Morrow, Z., Kwon, H.-Y., Kelley, C. T., & Jakubikova, E. (2021, August 19). PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol. 8.
TL;DR:
This work describes a method for surface hopping that uses only important reaction coordinates, performs all expensive evaluations of the true PESs and couplings only once before simulating dynamics (offline), and then queries the stored values during the surface hopping simulation (online).
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science; OpenAlex)
Sources: ORCID, Web Of Science, NC State University Libraries
Added: August 27, 2021
2020 journal article
A METHOD FOR DIMENSIONALLY ADAPTIVE SPARSE TRIGONOMETRIC INTERPOLATION OF PERIODIC FUNCTIONS
SIAM JOURNAL ON SCIENTIFIC COMPUTING, 42(4), A2436–A2460.
author keywords: sparse interpolation; trigonometric interpolation; adaptive refinement; periodicity-preserving approximation
TL;DR:
This work presents the first instance of a dimensionally adaptive sparse interpolation algorithm that uses a trigonometric interpolation basis, and presents several numerical examples of the algorithm where the adaptive procedure successfully recovers the theoretical "best" convergence rate.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
11. Sustainable Cities and Communities
(Web of Science)
Sources: ORCID, Web Of Science
Added: September 28, 2020
2019 journal article
Approximating Periodic Potential Energy Surfaces with Sparse Trigonometric Interpolation
The Journal of Physical Chemistry B, 123(45), 9677–9684.
TL;DR:
This work constructs a surrogate PES using trigonometric basis functions, for a system where the selected reaction coordinates all correspond to the torsion angles, resulting in a periodically repeating PES.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science; OpenAlex)
Sources: ORCID, Crossref, NC State University Libraries
Added: November 2, 2019
Employment
Updated: June 16th, 2023 09:08
2023 - present
Sandia National Laboratories Albuquerque, US
Senior Member of the Technical Staff
Scientific Machine Learning
2021 - 2023
Sandia National Laboratories Albuquerque, NM, US
Postdoctoral Appointee
Scientific Machine Learning
Education
Updated: July 14th, 2021 11:21
2016 - 2021
North Carolina State University Raleigh, NC, US
Ph.D.
Applied Mathematics
2016 - 2018
North Carolina State University Raleigh, NC, US
Master of Science
Applied Mathematics
2012 - 2016
Wofford College Spartanburg, SC, US
Bachelor of Arts
Economics
2012 - 2016
Wofford College Spartanburg, SC, US
Bachelor of Science
Mathematics
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