43 citations · 60 across the 5 of their papers we have counts for
7 papers
Benchmarking Structural Evolution Methods for Training of Machine Learned Interatomic Potentials
Michael J. Waters, James M. Rondinelli
When creating training data for machine-learned interatomic potentials (MLIPs), it is common to create initial structures and evolve them using molecular dynamics to sample a large…
Contour Exploration with Potentiostatic Kinematics
Michael J. Waters, James M. Rondinelli
We introduce a method of exploring potential energy contours in complex dynamical systems based on potentiostatic kinematics wherein the systems are evolved with minimal changes to…
Substrate-Controlled Magnetism: Fe nanowires on vicinal Cu surfaces
Daniel Hashemi, Michael Waters, Valeriy S. Stepanyuk +2
Here we present a novel approach to control magnetic interactions in atomic-scale nanowires. Our ab initio calculations demonstrate the possibility to tune magnetic properties of F…
Effect of Long-Range Dielectric Screening on Charge Transfer States
Michael J. Waters, Daniel Hashemi, John Kieffer
Exciton dissociation at heterojunctions in photovoltaic devices is not completely understood despite being fundamentally necessary to generate electrical current. One of the fundam…
Semiclassical Model for Calculating Exciton and Polaron Pair Energetics at Interfaces
Michael J. Waters, Daniel Hashemi, John Kieffer
Exciton and polaron pair dissociation is a key functional aspect of photovoltaic devices. To improve upon the current state of interfacial transport models, we augment the existing…
Predictive Simulations for Tuning Electronic and Optical Properties of SubPc Derivatives
Michael J. Waters, Daniel Hashemi, Guangsha Shi +2
Boron subphthalocyanine chloride is an electron donor material used in small molecule organic photovoltaics with an unusually large molecular dipole moment. Using first-principles…