3 papers
physics.chem-ph2024
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…
physics.chem-ph2024
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…
cond-mat.other2018
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…