239 citations · 470 across the 9 of their papers we have counts for
9 papers
Multiwalled nanotube faceting unravelled
Itai Leven, Roberto Guerra, Andrea Vanossi +2
Nanotubes show great promise for miniaturizing advanced technologies. Their exceptional physical properties are intimately related to their morphological and crystal structure. Cir…
The Smallest Archimedean Screw: Facet Dynamics and Friction in Multi-Walled Nanotubes
Roberto Guerra, Itai Leven, Andrea Vanossi +2
We identify a new material phenomenon, where minute mechanical manipulations induce pronounced global structural reconfigurations in faceted multi-walled nanotubes. This behavior h…
NewtonNet: A Newtonian message passing network for deep learning of interatomic potentials and forces
Mojtaba Haghighatlari, Jie Li, Xingyi Guan +10
We report a new deep learning message passing network that takes inspiration from Newton's equations of motion to learn interatomic potentials and forces. With the advantage of dir…
Stochastic Constrained Extended System Dynamics for Solving Charge Equilibration Models
Songchen Tan, Itai Leven, Dong An +2
We present a new stochastic extended Lagrangian solution to charge equilibration that eliminates self-consistent field (SCF) calculations, eliminating the computational bottleneck…
Inertial Extended-Lagrangian Scheme for Solving Charge Equilibration Models
Itai Leven, Teresa Head-Gordon
The inertial extended Lagrangian/self-consistent field scheme (iEL-SCF) has been adopted for solving charge equilibration in LAMMPS as part of the reactive force field ReaxFF, whic…
Development of an Advanced Force Field for Water using Variational Energy Decomposition Analysis
A. K. Das, L. Urban, I. Leven +4
Given the piecewise approach to modeling intermolecular interactions for force fields, they can be difficult to parameterize since they are fit to data like total energies that onl…