156 citations · 230 across the 8 of their papers we have counts for
8 papers
Solving One-Electron Systems in a Novel Gaussian-Sinc Mixed Basis Set
Jonathan L. Jerke, Young Lee, C. J. Tymczak
A novel Gaussian-Sinc mixed basis set for the calculation of the one-electron electronic structure within a uniform magnetic field in three dimensions is presented. The one-electro…
Universal Lattice Basis
Jonathan Jerke, C. J. Tymczak
We report on the utility of using Shannons Sampling theorem to solve Quantum Mechanical systems. We show that by extending the logic of Shannons interpolation theorem we can define…
Time-reversible Born-Oppenheimer molecular dynamics
Anders M. N. Niklasson, C. J. Tymczak, Matt Challacombe
We present a time-reversible Born-Oppenheimer molecular dynamics scheme, based on self-consistent Hartree-Fock or density functional theory, where both the nuclear and the electron…
Linear scaling computation of the Fock matrix. IX. Parallel computation of the Coulomb matrix
Chee Kwan Gan, C. J. Tymczak, Matt Challacombe
We present parallelization of a quantum-chemical tree-code [J. Chem. Phys. {\bf 106}, 5526 (1997)] for linear scaling computation of the Coulomb matrix. Equal time partition [J. Ch…
Linear scaling computation of the Fock matrix VII. Periodic Density Functional Theory at the -point
C. J. Tymczak, Matt Challacombe
Linear scaling quantum chemical methods for Density Functional Theory are extended to the condensed phase at the -point. For the two-electron Coulomb matrix, this is achieved wi…
Linear scaling computation of the Fock matrix. VIII. Periodic boundaries for exact exchange at the -point
C. J. Tymczak, Valéry T. Weber, Eric Schwegler +1
A translationally invariant formulation of the Hartree-Fock (HF) -point approximation is presented. This formulation is achieved through introduction of the Minimum Image Conven…