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Extended Lagrangian Born-Oppenheimer molecular dynamics with dissipation.
Niklasson AM, Steneteg P, Odell A, Bock N, Challacombe M, Tymczak CJ, Holmström E, Zheng G, Weber V. Niklasson AM, et al. Among authors: challacombe m. J Chem Phys. 2009 Jun 7;130(21):214109. doi: 10.1063/1.3148075. J Chem Phys. 2009. PMID: 19508058 Free article.
Linear scaling computation of the Fock matrix. VIII. Periodic boundaries for exact exchange at the Gamma point.
Tymczak CJ, Weber VT, Schwegler E, Challacombe M. Tymczak CJ, et al. Among authors: challacombe m. J Chem Phys. 2005 Mar 22;122(12):124105. doi: 10.1063/1.1869470. J Chem Phys. 2005. PMID: 15836367
This formulation is achieved through introduction of the minimum image convention (MIC) at the level of primitive two-electron integrals, and implemented in a periodic version of the ONX algorithm [E. Schwegler, M. Challacombe, and M. Head-Gordon, J. Chem. Ph …
This formulation is achieved through introduction of the minimum image convention (MIC) at the level of primitive two-electron integrals, an …
Linear scaling computation of the Fock matrix. VII. Periodic density functional theory at the Gamma point.
Tymczak CJ, Challacombe M. Tymczak CJ, et al. Among authors: challacombe m. J Chem Phys. 2005 Apr 1;122(13):134102. doi: 10.1063/1.1853374. J Chem Phys. 2005. PMID: 15847450
For the two-electron Coulomb matrix, this is achieved with a tree-code algorithm for fast Coulomb summation [M. Challacombe and E. Schwegler, J. Chem. Phys. 106, 5526 (1997)], together with multipole representation of the crystal field [M. Challacombe, …
For the two-electron Coulomb matrix, this is achieved with a tree-code algorithm for fast Coulomb summation [M. Challacombe an …
Nonorthogonal density-matrix perturbation theory.
Niklasson AM, Weber V, Challacombe M. Niklasson AM, et al. Among authors: challacombe m. J Chem Phys. 2005 Jul 22;123(4):044107. doi: 10.1063/1.1944725. J Chem Phys. 2005. PMID: 16095346
Recursive density-matrix perturbation theory [A.M.N. Niklasson and M. Challacombe, Phys. Rev. Lett. 92, 193001 (2004)] provides an efficient framework for the linear scaling computation of materials response properties [V. Weber, A.M.N. Niklasson, and …
Recursive density-matrix perturbation theory [A.M.N. Niklasson and M. Challacombe, Phys. Rev. Lett. 92, 193001 (2004)] …
Time-reversible Born-Oppenheimer molecular dynamics.
Niklasson AM, Tymczak CJ, Challacombe M. Niklasson AM, et al. Among authors: challacombe m. 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. Among authors: challacombe m. J Chem Phys. 2007 Apr 14;126(14):144103. doi: 10.1063/1.2715556. J Chem Phys. 2007. PMID: 17444697
21 results