73 citations · 234 across the 8 of their papers we have counts for
8 papers
Materials Learning Algorithms (MALA): Scalable Machine Learning for Electronic Structure Calculations in Large-Scale Atomistic Simulations
Attila Cangi, Lenz Fiedler, Bartosz Brzoza +11
We present the Materials Learning Algorithms (MALA) package, a scalable machine learning framework designed to accelerate density functional theory (DFT) calculations suitable for…
Machine learning the electronic structure of matter across temperatures
Lenz Fiedler, Normand A. Modine, Kyle D. Miller +1
We introduce machine learning (ML) models that predict the electronic structure of materials across a wide temperature range. Our models employ neural networks and are trained on d…
Predicting electronic structures at any length scale with machine learning
Lenz Fiedler, Normand A. Modine, Steve Schmerler +5
The properties of electrons in matter are of fundamental importance. They give rise to virtually all molecular and material properties and determine the physics at play in objects…
Electron dynamics in extended systems within real-time time-dependent density functional theory
Alina Kononov, Cheng-Wei Lee, Tatiane Pereira dos Santos +10
Due to a beneficial balance of computational cost and accuracy, real-time time-dependent density functional theory has emerged as a promising first-principles framework to describe…
Accelerating Finite-temperature Kohn-Sham Density Functional Theory with Deep Neural Networks
J. Austin Ellis, Lenz Fiedler, Gabriel A. Popoola +5
We present a numerical modeling workflow based on machine learning (ML) which reproduces the the total energies produced by Kohn-Sham density functional theory (DFT) at finite elec…
Kinetics-Controlled Degradation Reactions at Crystalline LiPON/Li(x)CoO(2) and Crystalline LiPON/Li-metal Interfaces
Kevin Leung, Alexander J. Pearse, A. Alec Talin +3
Detailed understanding of solid-solid interface structure-function relations is critical for the improvement and wide deployment of all solid-state batteries. The interfaces betwee…
Graphene/MoS2 van der Waals Bilayer as the Anode Material for Next Generation Li-ion Battery: A First-Principles Investigation
Towfiq Ahmed, N. A. Modine, Jian-Xin Zhu
We performed density functional theory (DFT) calculations for a bi-layered heterostructure combining a graphene layer with a MoS2 layer with and without intercalated Li atoms. Our…
HARES: an efficient method for first-principles electronic structure calculations of complex systems
U. V. Waghmare, Hanchul Kim, I. J. Park +3
We discuss our new implementation of the Real-space Electronic Structure method for studying the atomic and electronic structure of infinite periodic as well as finite systems, bas…