239 citations · 240 across the 2 of their papers we have counts for
4 papers
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…
Robust Superlubricity in Graphene/h-BN Heterojunctions
Itai Leven, Dana Krepel, Ortal Shemesh +1
The sliding energy landscape of the heterogeneous graphene/h-BN interface is studied by means of the registry index. For a graphene flake sliding on top of h-BN the anisotropy of t…