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Density matrix perturbation theory.
Niklasson AM, Challacombe M. Niklasson AM, et al. Phys Rev Lett. 2004 May 14;92(19):193001. doi: 10.1103/PhysRevLett.92.193001. Epub 2004 May 14. Phys Rev Lett. 2004. PMID: 15169398
Time-reversible Born-Oppenheimer molecular dynamics.
Niklasson AM, Tymczak CJ, Challacombe M. Niklasson AM, et al. Phys Rev Lett. 2006 Sep 22;97(12):123001. doi: 10.1103/PhysRevLett.97.123001. Epub 2006 Sep 18. Phys Rev Lett. 2006. PMID: 17025959
Time-reversible ab initio molecular dynamics.
Niklasson AM, Tymczak CJ, Challacombe M. Niklasson AM, et al. J Chem Phys. 2007 Apr 14;126(14):144103. doi: 10.1063/1.2715556. J Chem Phys. 2007. PMID: 17444697
67 results