Publications by authors named "Matt Challacombe"

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C
Communication: An N-body solution to the problem of Fock exchange.
Matt Challacombe, Nicolas Bock

J Chem Phys· March 2014

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The choice of internal coordinates in complex chemical systems.
Károly Németh, Matt Challacombe, Michel Van Veenendaal

J Comput Chem· July 2010

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Trace correcting density matrix extrapolation in self-consistent geometry optimization.
Anders M N Niklasson, Matt Challacombe, C J Tymczak, Károly Németh

J Chem Phys· March 2010

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Higher-order symplectic integration in Born-Oppenheimer molecular dynamics.
Anders Odell, Anna Delin, Börje Johansson, Nicolas Bock, Matt Challacombe

J Chem Phys· December 2009

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Extended Lagrangian Born-Oppenheimer molecular dynamics with dissipation.
Anders M N Niklasson, Peter Steneteg, Anders Odell, Nicolas Bock, Matt Challacombe

J Chem Phys· June 2009

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Representation independent algorithms for molecular response calculations in time-dependent self-consistent field theories.
Sergei Tretiak, Christine M Isborn, Anders M N Niklasson, Matt Challacombe

J Chem Phys· February 2009

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Molecular-orbital-free algorithm for excited states in time-dependent perturbation theory.
Melissa J Lucero, Anders M N Niklasson, Sergei Tretiak, Matt Challacombe

J Chem Phys· August 2008

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Time-reversible ab initio molecular dynamics.
Anders M N Niklasson, C J Tymczak, Matt Challacombe

J Chem Phys· April 2007

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Parallel algorithm for the computation of the Hartree-Fock exchange matrix: gas phase and periodic parallel ONX.
Valéry Weber, Matt Challacombe

J Chem Phys· September 2006

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Time-reversible Born-Oppenheimer molecular dynamics.
Anders M N Niklasson, C J Tymczak, Matt Challacombe

Phys Rev Lett· September 2006

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Exchange energy gradients with respect to atomic positions and cell parameters within the Hartree-Fock Gamma-point approximation.
Valéry Weber, Claude Daul, Matt Challacombe

J Chem Phys· June 2006

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Energy gradients with respect to atomic positions and cell parameters for the Kohn-Sham density-functional theory at the Gamma point.
Valéry Weber, Christopher J Tymczak, Matt Challacombe

J Chem Phys· June 2006

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Geometry optimization of crystals by the quasi-independent curvilinear coordinate approximation.
Károly Németh, Matt Challacombe

J Chem Phys· November 2005

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Higher-order response in O(N) by perturbed projection.
Valéry Weber, Anders M N Niklasson, Matt Challacombe

J Chem Phys· July 2005

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Nonorthogonal density-matrix perturbation theory.
Anders M N Niklasson, Valéry Weber, Matt Challacombe

J Chem Phys· July 2005

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Linear scaling computation of the Fock matrix. VII. Periodic density functional theory at the Gamma point.
C J Tymczak, Matt Challacombe

J Chem Phys· April 2005

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Linear scaling computation of the Fock matrix. VIII. Periodic boundaries for exact exchange at the Gamma point.
C J Tymczak, Valéry T Weber, Eric Schwegler, Matt Challacombe

J Chem Phys· March 2005

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Linear scaling computation of the Fock matrix. VII. Parallel computation of the Coulomb matrix.
Chee Kwan Gan, C J Tymczak, Matt Challacombe

J Chem Phys· October 2004

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The quasi-independent curvilinear coordinate approximation for geometry optimization.
Károly Németh, Matt Challacombe

J Chem Phys· August 2004

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D
Density matrix perturbation theory.
Anders M N Niklasson, Matt Challacombe

Phys Rev Lett· May 2004

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Ab initio linear scaling response theory: electric polarizability by perturbed projection.
Valéry Weber, Anders M N Niklasson, Matt Challacombe

Phys Rev Lett· May 2004

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