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- Ricky A. Kendall, Edoardo AprÃ¡, +10 authors Adrian T. Wong
- 2000

NWChem is the software package for computational chemistry on massively parallel computing systems developed by the High Performance Computational Chemistry Group for the Environmental Molecularâ€¦ (More)

- Robert J. Harrison, George I. Fann, Takeshi Yanai, Zhengting Gan, Gregory Beylkin
- The Journal of chemical physics
- 2004

We describe a multiresolution solver for the all-electron local density approximation Kohn-Sham equations for general polyatomic molecules. The resulting solutions are obtained to a user-specifiedâ€¦ (More)

- Robert J. Harrison, George I. Fann, Takeshi Yanai, Gregory Beylkin
- International Conference on Computational Science
- 2003

A multiresolution solver is presented for all-electron Hartree-Fock and Kohn-Sham equations for general polyatomic molecules. The distinguishing features of our numerical solver are that the basisâ€¦ (More)

For a finite but arbitrary precision, we construct efficient low separation rank representations for the Poisson kernel and for the projector on the divergence free functions in the dimension d = 3.â€¦ (More)

- Takeshi Yanai, George I. Fann, Zhenting Gan, Robert J. Harrison, Gregory Beylkin
- The Journal of chemical physics
- 2004

In a previous study we reported an efficient, accurate multiresolution solver for the Kohn-Sham self-consisitent field (KS-SCF) method for general polyatomic molecules. This study presents anâ€¦ (More)

- Takeshi Yanai, George I. Fann, Zhengting Gan, Robert J. Harrison, Gregory Beylkin
- The Journal of chemical physics
- 2004

An efficient and accurate analytic gradient method is presented for Hartree-Fock and density functional calculations using multiresolution analysis in multiwavelet bases. The derivative isâ€¦ (More)

- Robert J. Harrison, Gregory Beylkin, +22 authors Yukina Yokoi
- SIAM J. Scientific Computing
- 2016

MADNESS (multiresolution adaptive numerical environment for scientific simulation) is a high-level software environment for solving integral and differential equations in many dimensions that usesâ€¦ (More)

- George I. Fann, Gregory Beylkin, Robert J. Harrison, Kirk E. Jordan
- IBM Journal of Research and Development
- 2004

We review some recent results on multiwavelet methods for solving integral and partial differential equations and present an efficient representation of operators using discontinuous multiwaveletâ€¦ (More)

- Martyn F. Guest, Edoardo AprÃ¡, +12 authors Jarek Nieplocha
- PARA
- 1995

- George I. Fann, Richard J. Littlefield
- PPSC
- 1993