39 citations · 74 across the 7 of their papers we have counts for
7 papers
Benchmarking Universal Machine Learning Force Fields for Crystal Structure Prediction of High-Energy Molecular Systems
Musiha Mahfuza Mukta, Osman Goni Ridwan, Romain Perriot +1
Recent developments of universal machine learning interatomic potentials (UMLIPs) offer a fast route for screening molecular crystals based on geometry relaxation and energy rankin…
Spin-Polarized Extended Lagrangian Born-Oppenheimer Molecular Dynamics
Yu Zhang, Marc J. Cawkwell, Christian F. A. Negre +2
We present a generalization of Extended Lagrangian Born-Oppenheimer molecular dynamics [Phys. Rev. Lett. vol. 100, 123004 (2008); Eur. Phys. J. B vol. 94, 164 (2021)] that also inc…
A Methodology to Generate Crystal-based Molecular Structures for Atomistic Simulations
Christian F. A. Negre, Andrew Alvarado, Himanshu Singh +3
We propose a systematic method to construct crystal-based molecular structures often needed as input for computational chemistry studies. These structures include crystal ``slabs"…
Pressure, temperature, and orientation dependent thermal conductivity of -1,3,5-trinitro-1,3,5-triazinane (-RDX)
Romain Perriot, Michael S. Powell, John D. Lazarz +5
We use reverse non-equilibrium molecular dynamics (RNEMD) simulations to determine the thermal conductivity in -RDX in the <100>, <010>, and <001> crystallographic directions. S…
Model for the electrical conductivity in dense plasma mixtures
C. E. Starrett, N. R. Shaffer, D. Saumon +4
A new model for the electrical conductivity of dense plasmas with a mixture of ion species, containing no adjustable parameters, is presented. The model takes the temperature, mass…
Tabular Electrical Conductivity for Aluminum
C. E. Starrett, R. Perriot, N. R. Shaffer +3
A new Sesame-type table for the electrical conductivity of aluminum is described. The table is based on density functional theory calculations and ranges from 0.001 to 1 times soli…
Evidence for percolation diffusion of cations and material recovery in disordered pyrochlore from accelerated molecular dynamics simulations
Romain Perriot, Blas P. Uberuaga, Richard J. Zamora +2
We used classical and accelerated molecular dynamics simulations to characterize vacancy-mediated diffusion of cations in GdTiO pyrochlore as a function of the disorder…