List of works - Marc J Cawkwell

Canonical density matrix perturbation theory. ⬇️

scientific article published on 2 December 2015

Computation of the Density Matrix in Electronic Structure Theory in Parallel on Multiple Graphics Processing Units.

scientific article published in December 2014

Computing the Density Matrix in Electronic Structure Theory on Graphics Processing Units.

scientific article published on 8 October 2012

Development of Density Functional Tight-Binding Parameters Using Relative Energy Fitting and Particle Swarm Optimization

scientific article published on 20 February 2020

Efficient parallel linear scaling construction of the density matrix for Born-Oppenheimer molecular dynamics

scientific article published on 29 September 2015

Energy conserving, linear scaling Born-Oppenheimer molecular dynamics

scientific article published on 01 October 2012

Examining the chemical and structural properties that influence the sensitivity of energetic nitrate esters.

scientific article

Extended Lagrangian Born-Oppenheimer molecular dynamics simulations of the shock-induced chemistry of phenylacetylene

scientific article published on 01 February 2015

Extended Lagrangian formulation of charge-constrained tight-binding molecular dynamics.

scientific article published in June 2015

Generalized extended Lagrangian Born-Oppenheimer molecular dynamics. ⬇️

scientific article published in October 2014

Geometric integration in Born-Oppenheimer molecular dynamics

scientific article published on 01 December 2011

Graph-based linear scaling electronic structure theory. ⬇️

scientific article published in June 2016

Linear Scaling Pseudo Fermi-Operator Expansion for Fractional Occupation

scientific article published on 10 December 2018

Numerical Optimization of Density Functional Tight Binding Models: Application to Molecules Containing Carbon, Hydrogen, Nitrogen, and Oxygen.

scientific article published on 17 October 2017

Parallel replica dynamics simulations of reactions in shock compressed liquid benzene

scientific article published on 01 June 2019

Probing ultrafast shock-induced chemistry in liquids using broad-band mid-infrared absorption spectroscopy

scientific article published on 01 May 2019

Ranking the Drop-Weight Impact Sensitivity of Common Explosives Using Arrhenius Chemical Rates Computed from Quantum Molecular Dynamics Simulations

scientific article published on 30 December 2019

Recursive Factorization of the Inverse Overlap Matrix in Linear-Scaling Quantum Molecular Dynamics Simulations

scientific article

SCC-DFTB Parameters for Fe-C Interactions

scientific article published on 09 November 2020

Thermal conductivity tensor of γ and ɛ-hexanitrohexaazaisowurtzitane as a function of pressure and temperature

scientific article published in 2022

Thermostating extended Lagrangian Born-Oppenheimer molecular dynamics.

scientific article published in April 2015

Tight-Binding Modeling of Uranium in an Aqueous Environment

scientific article published on 27 April 2020

Transferable density functional tight binding for carbon, hydrogen, nitrogen, and oxygen: Application to shock compression

scientific article published on 01 January 2019

List of works by Marc J Cawkwell