67 citations · 142 across the 7 of their papers we have counts for
7 papers
Leveraging Normalizing Flows for Orbital-Free Density Functional Theory
Alexandre de Camargo, Ricky T. Q. Chen, Rodrigo A. Vargas-Hernández
Orbital-free density functional theory (OF-DFT) for real-space systems has historically depended on Lagrange optimization techniques, primarily due to the inability of previously p…
Softmax parameterization of the occupation numbers for natural orbital functionals based on electron pairing approaches
L. Franco, I. A. Bonfil-Rivera, J. F. Huan Lew-Yee +3
Within the framework of natural orbital functional theory, having a convenient representation of the occupation numbers and orbitals becomes critical for the computational performa…
Multi-objective optimization for retinal photoisomerization models with respect to experimental observables
Rodrigo A. Vargas-Hernández, Chern Chuang, Paul Brumer
The fitting of physical models is often done only using a single target observable. However, when multiple targets are considered, the fitting procedure becomes cumbersome, there b…
Fully differentiable optimization protocols for non-equilibrium steady states
Rodrigo A. Vargas-Hernández, Ricky T. Q. Chen, Kenneth A. Jung +1
In the case of quantum systems interacting with multiple environments, the time-evolution of the reduced density matrix is described by the Liouvillian. For a variety of physical o…
Extrapolating quantum observables with machine learning: Inferring multiple phase transitions from properties of a single phase
Rodrigo A. Vargas-Hernández, John Sous, Mona Berciu +1
We present a machine-learning method for predicting sharp transitions in a Hamiltonian phase diagram by extrapolating the properties of quantum systems. The method is based on Gaus…
Bayesian optimization for the inverse scattering problem in quantum reaction dynamics
R. A. Vargas-Hernández, Y. Guan, D. H. Zhang +1
We propose a machine-learning approach based on Bayesian optimization to build global potential energy surfaces (PES) for reactive molecular systems using feedback from quantum sca…
Lattice models with long-range and number-non-conserving interactions with Zeeman excitations of ultracold magnetic atoms
R. A. Vargas-Hernandez, R. V. Krems
We show that Zeeman excitations of ultracold Dy atoms trapped in an optical lattice can be used to engineer extended Hubbard models with tunable inter-site and particle number-non-…