Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation

Search Page

Filters

My NCBI Filters

Text availability

Article attribute

Article type

Publication date

Search Results

21 results

Filters applied: . Clear all
Results are displayed in a computed author sort order. The Results By Year timeline is not available.
Page 1
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)] …
Density matrix perturbation theory.
Niklasson AM, Challacombe M. Niklasson AM, et al. Among authors: challacombe m. 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
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 …
Exchange energy gradients with respect to atomic positions and cell parameters within the Hartree-Fock Gamma-point approximation.
Weber V, Daul C, Challacombe M. Weber V, et al. Among authors: challacombe m. J Chem Phys. 2006 Jun 7;124(21):214105. doi: 10.1063/1.2207625. J Chem Phys. 2006. PMID: 16774396
As an illustration, the analytical gradients have been used in conjunction with the QUICCA algorithm [K. Nemeth and M. Challacombe, J. Chem. Phys. 121, 2877 (2004)] to optimize periodic systems at the Hartree-Fock level of theory....
As an illustration, the analytical gradients have been used in conjunction with the QUICCA algorithm [K. Nemeth and M. Challacombe …
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
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.
21 results