48 citations · 144 across the 7 of their papers we have counts for
7 papers
Extended Lagrangian Born-Oppenheimer Molecular Dynamics with DFT+U
Yu Zhang, Marc J. Cawkwell, Christian F. A. Negre +2
Extended Lagrangian Born-Oppenheimer molecular dynamics (XL-BOMD) [Phys. Rev. Lett. vol. 100, 123004 (2008)] is combined with Kohn-Sham density functional theory (DFT) using a DFT+…
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…
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…
Graph-based linear scaling electronic structure theory
Anders M. N. Niklasson, Susan M. Mniszewski, Christian F. A. Negre +8
We show how graph theory can be combined with quantum theory to calculate the electronic structure of large complex systems. The graph formalism is general and applicable to a broa…
Canonical density matrix perturbation theory
Anders M. N. Niklasson, Marc J. Cawkwell, Emanuel H. Rubensson +1
Density matrix perturbation theory [Niklasson and Challacombe, Phys. Rev. Lett. 92, 193001 (2004)] is generalized to canonical (NVT) free energy ensembles in tight-binding, Hartree…
Generalized Extended Lagrangian Born-Oppenheimer Molecular Dynamics
Anders M. N. Niklasson, Marc J. Cawkwell
Extended Lagrangian Born-Oppenheimer molecular dynamics based on Kohn-Sham density functional theory is generalized in the limit of vanishing self-consistent field optimization pri…