34 citations · 62 across the 11 of their papers we have counts for
11 papers
Latent space design of interatomic potentials
Susan R. Atlas
The advent of neural-network-based deep learning techniques has led to the emergence of increasingly sophisticated numerical interatomic potentials, including graph neural networks…
Information encoding in spherical DFT
Sol Samuels, Chance M. Baxter, Susan R. Atlas
Spherical density functional theory (DFT) is a reformulation of the classic theorems of DFT, in which the role of the total density of a many-electron system is replaced by a set o…
Elastic tensor-derived properties of composition-dependent disordered refractory binary alloys using DFPT
Surya T. Bijjala, Susan R. Atlas, Pankaj Kumar
The elastic tensor provides valuable insight into the mechanical behavior of a material with lattice strain, such as disordered binary alloys. Traditional stress-strain methods hav…
Embedding quantum statistical excitations in a classical force field
Susan R. Atlas
Quantum-mechanically-driven charge polarization and charge transfer are ubiquitous in biomolecular systems, controlling reaction rates, allosteric interactions, ligand-protein bind…
Simulating collective neutrinos oscillations on the Intel Many Integrated Core (MIC) architecture
Vahid Noormofidi, Susan R. Atlas, Huaiyu Duan
We evaluate the second-generation Intel Xeon Phi coprocessor based on the Intel Many Integrated Core (MIC) architecture, aka the Knights Landing or KNL, for simulating neutrino osc…
Performance Analysis of an Astrophysical Simulation Code on the Intel Xeon Phi Architecture
Vahid Noormofidi, Susan R. Atlas, Huaiyu Duan
We have developed the astrophysical simulation code XFLAT to study neutrino oscillations in supernovae. XFLAT is designed to utilize multiple levels of parallelism through MPI, Ope…