5 citations · 10 across the 3 of their papers we have counts for
6 papers
Orbital-Free Density Functional Theory with Continuous Normalizing Flows
Alexandre de Camargo, Ricky T. Q. Chen, Rodrigo A. Vargas-Hernández
Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT,…
Gaussian Processes with Spectral Delta kernel for higher accurate Potential Energy surfaces for large molecules
Rodrigo A. Vargas-Hernández, Jake R. Gardner
The interpolation of high-dimensional potential energy surfaces (PESs) is commonly done with physically-inspired deep-neural network models. In this work, we illustrate that Gaussi…
Inverse design of dissipative quantum steady-states with implicit differentiation
Rodrigo A. Vargas-Hernández, Ricky T. Q. Chen, Kenneth A. Jung +1
Inverse design of a property that depends on the steady-state of an open quantum system is commonly done by grid-search type of methods. In this paper we present a new methodology…
Bayesian optimization for tuning and selecting hybrid-density functionals
Rodrigo A. Vargas-Hernández
The accuracy of some density functional (DF) models, widely used in material science, depends on empirical or free parameters which are commonly tuned using reference physical prop…
Physical extrapolation of quantum observables by generalization with Gaussian Processes
Rodrigo A. Vargas-Hernández, Roman V. Krems
For applications in chemistry and physics, machine learning (ML) is generally used to solve one of three problems: interpolation, classification or clustering. These problems use i…
Quantum walks assisted by particle number fluctuations
R. A. Vargas-Hernández, R. V. Krems
We study the spreading of a quantum particle placed in a single site of a lattice or binary tree with the Hamiltonian permitting particle number changes. We show that the particle…