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Energy conservation in molecular dynamics simulations of classical systems.
Toxvaerd S, Heilmann OJ, Dyre JC. Toxvaerd S, et al. J Chem Phys. 2012 Jun 14;136(22):224106. doi: 10.1063/1.4726728. J Chem Phys. 2012. PMID: 22713035 Free article.
This is explained by the existence of a "shadow Hamiltonian" H [S. Toxvaerd, Phys. Rev. E 50, 2271 (1994)], i.e., a Hamiltonian close to the original H with the property that the discrete positions of the Verlet algorithm for H lie on the analytic trajectories of H. …
This is explained by the existence of a "shadow Hamiltonian" H [S. Toxvaerd, Phys. Rev. E 50, 2271 (1994)], i.e., a Hamiltonia …
Stability of supercooled binary liquid mixtures.
Toxvaerd S, Pedersen UR, Schrøder TB, Dyre JC. Toxvaerd S, et al. J Chem Phys. 2009 Jun 14;130(22):224501. doi: 10.1063/1.3144049. J Chem Phys. 2009. PMID: 19530774 Free article.
Hidden scale invariance in molecular van der Waals liquids: a simulation study.
Schrøder TB, Pedersen UR, Bailey NP, Toxvaerd S, Dyre JC. Schrøder TB, et al. Among authors: toxvaerd s. Phys Rev E Stat Nonlin Soft Matter Phys. 2009 Oct;80(4 Pt 1):041502. doi: 10.1103/PhysRevE.80.041502. Epub 2009 Oct 13. Phys Rev E Stat Nonlin Soft Matter Phys. 2009. PMID: 19905311
NVU dynamics. II. Comparing to four other dynamics.
Ingebrigtsen TS, Toxvaerd S, Schrøder TB, Dyre JC. Ingebrigtsen TS, et al. Among authors: toxvaerd s. J Chem Phys. 2011 Sep 14;135(10):104102. doi: 10.1063/1.3623586. J Chem Phys. 2011. PMID: 21932871
In the companion paper [T. S. Ingebrigtsen, S. Toxvaerd, O. J. Heilmann, T. B. Schroder, and J. ...First, NVU dynamics is compared to the standard energy-conserving Newtonian NVE dynamics by simulations of the Kob-Andersen binary Lennard-Jones liquid, its WCA …
In the companion paper [T. S. Ingebrigtsen, S. Toxvaerd, O. J. Heilmann, T. B. Schroder, and J. ...First, NVU dynamics …
44 results