Physics (Scholarly Publications)
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Thermometry by correlated dephasing of impurities in a one-dimensional Fermi gas
(2024)We theoretically investigate the pure dephasing dynamics of two static impurity qubits embedded within a common environment of ultracold fermionic atoms, which are confined to one spatial dimension. Our goal is to ... -
Machine-Learning-Assisted Construction of Ternary Convex Hull Diagrams
(Journal of Chemical Information and Modeling, 2024-01-25)In the search for novel intermetallic ternary alloys, much of the effort goes into performing a large number of ab initio calculations covering a wide range of compositions and structures. These are essential to building ... -
Cluster expansion constructed over Jacobi-Legendre polynomials for accurate force fields
(2023)We introduce a compact cluster expansion method constructed over Jacobi and Legendre polynomials to generate highly accurate and flexible machine-learning force fields. The constituent many-body contributions are separated, ... -
Linear Jacobi-Legendre expansion of the charge density for machine learning-accelerated electronic structure calculations
(2023)As the go-to method to solve the electronic structure problem, Kohn-Sham density functional theory (KS-DFT) can be used to obtain the ground-state charge density, total energy, and several other key materials’ properties. ... -
Ab Initio and Kinetic Modeling of β-d-Xylopyranose under Fast Pyrolysis Conditions
(2024)Lignocellulosic biomass is an abundant renewable resource that can be upgraded to chemical and fuel products through a range of thermal conversion processes. Fast pyrolysis is a promising technology that uses high temperatures ...