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Niklasson, Anders M. N., Tymczak, C. J., Challacombe, Matt (2006) Time-Reversible Born-Oppenheimer Molecular Dynamics. Physical Review Letters, 97 (12). doi:10.1103/physrevlett.97.123001

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Reference TypeJournal (article/letter/editorial)
TitleTime-Reversible Born-Oppenheimer Molecular Dynamics
JournalPhysical Review Letters
AuthorsNiklasson, Anders M. N.Author
Tymczak, C. J.Author
Challacombe, MattAuthor
Year2006 (September 18)Volume97
Issue12
PublisherAmerican Physical Society (APS)
DOIdoi:10.1103/physrevlett.97.123001Search in ResearchGate
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Mindat Ref. ID10601876Long-form Identifiermindat:1:5:10601876:7
GUID0
Full ReferenceNiklasson, Anders M. N., Tymczak, C. J., Challacombe, Matt (2006) Time-Reversible Born-Oppenheimer Molecular Dynamics. Physical Review Letters, 97 (12). doi:10.1103/physrevlett.97.123001
Plain TextNiklasson, Anders M. N., Tymczak, C. J., Challacombe, Matt (2006) Time-Reversible Born-Oppenheimer Molecular Dynamics. Physical Review Letters, 97 (12). doi:10.1103/physrevlett.97.123001
In(2006, September) Physical Review Letters Vol. 97 (12) American Physical Society (APS)

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Niklasson, Anders M. N., Tymczak, C. J., Challacombe, Matt (2007) Time-reversible ab initio molecular dynamics. The Journal of Chemical Physics, 126 (14). 144103pp. doi:10.1063/1.2715556
Niklasson, Anders M. N. (2008) Extended Born-Oppenheimer Molecular Dynamics. Physical Review Letters, 100 (12). doi:10.1103/physrevlett.100.123004
Niklasson, Anders M. N., Steneteg, Peter, Odell, Anders, Bock, Nicolas, Challacombe, Matt, Tymczak, C. J., Holmström, Erik, Zheng, Guishan, Weber, Valery (2009) Extended Lagrangian Born–Oppenheimer molecular dynamics with dissipation. The Journal of Chemical Physics, 130 (21). 214109pp. doi:10.1063/1.3148075
Niklasson, Anders M. N., Challacombe, Matt (2004) Density Matrix Perturbation Theory. Physical Review Letters, 92 (19). doi:10.1103/physrevlett.92.193001
Odell, Anders, Delin, Anna, Johansson, Börje, Bock, Nicolas, Challacombe, Matt, Niklasson, Anders M. N. (2009) Higher-order symplectic integration in Born–Oppenheimer molecular dynamics. The Journal of Chemical Physics, 131 (24). 244106pp. doi:10.1063/1.3268338
Niklasson, Anders M. N., Challacombe, Matt, Tymczak, C. J., Németh, Károly (2010) Trace correcting density matrix extrapolation in self-consistent geometry optimization. The Journal of Chemical Physics, 132 (12). 124104pp. doi:10.1063/1.3351785
Weber, Valéry, Niklasson, Anders M. N., Challacombe, Matt (2004) Ab InitioLinear Scaling Response Theory: Electric Polarizability by Perturbed Projection. Physical Review Letters, 92 (19). doi:10.1103/physrevlett.92.193002
Niklasson, Anders M. N., Tymczak, C. J., Challacombe, Matt (2003) Trace resetting density matrix purification in O(N) self-consistent-field theory. The Journal of Chemical Physics, 118 (19). 8611-8620 doi:10.1063/1.1559913
Steneteg, Peter, Abrikosov, Igor A., Weber, Valery, Niklasson, Anders M. N. (2010) Wave function extended Lagrangian Born-Oppenheimer molecular dynamics. Physical Review B, 82 (7) doi:10.1103/physrevb.82.075110
Cawkwell, M. J., Niklasson, Anders M. N. (2012) Energy conserving, linear scaling Born-Oppenheimer molecular dynamics. The Journal of Chemical Physics, 137 (13). 134105pp. doi:10.1063/1.4755991
Niklasson, Anders M. N., Cawkwell, Marc J. (2014) Generalized extended Lagrangian Born-Oppenheimer molecular dynamics. The Journal of Chemical Physics, 141 (16). 164123pp. doi:10.1063/1.4898803
 
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