MADNESS Abstract: (Multiresolution ADaptive NumErical Scientific Simulation) is a framework for scientific simulation in many dimensions using adaptive multiresolution methods in multiwavelet bases. Computation in many dimensions (3, 6 and higher) is made practical through the use of separated representations of functions and/or operators. Scientific applications are composed in terms of functions and operators using the Python programming language. The high-level Python object model is supported with C/C++ and Fortran routines for efficient execution. The current implementation is a proof-of-principle prototype that will be freely distributed in the near future.
"Multiresolution Quantum Chemistry in Multiwavelet Bases"
R.J. Harrison, G.I. Fann, T. Yanai and G. Beylkin,
Computational Science - ICCS 2003, Lecture Notes in Computer Science (Springer,
2003), pp. 103-110. Electronic Edition
"Multiresolution Quantum Chemistry: basic theory and initial applications"
R.J. Harrison, G.I. Fann, T. Yanai, Z. Gan and G. Beylkin,
J. Chem. Phys. 2004, in press.
"Multiresolution Quantum Chemistry in multiwavelet bases: analytic derivatives for Hartree-Fock and density functional theory"
T. Yanai, G.I. Fann, Z. Gan, R.J. Harrison and G. Beylkin,
J. Chem. Phys. 121, 2866-2876 (2004). Electronic Edition
"Multiresolution Quantum Chemistry in multiwavelet bases: Hartree-Fock exchange"
T. Yanai, G.I. Fann, Z. Gan, R.J. Harrison and G. Beylkin,
J. Chem. Phys. 2004, in press.
"Multiresolution Quantum Chemistry in multiwavelet bases: electronic excitation energies via linear response"
T. Yanai, R.J. Harrison, G.I. Fann and G. Beylkin.
In preparation for submission to J. Chem. Phys, 2004.
"Multiresolution Quantum Chemistry in multiwavelet bases: gradient-corrected exchange-correlation potentials"
T. Yanai and R.J. Harrison,
In preparation for submission to J. Chem. Phys, 2004.
"Multiresolution Quantum Chemistry: use of spatial symmetry"
R.J. Harrison, G.I. Fann , T. Yanai and G. Beylkin.
In preparation for submission to J. Chem. Phys, 2004.
"Multiresolution Quantum Chemistry in multiwavelet bases: time-dependent density functional theory with asymptotically corrected potentials in local density and generalized gradient approximations"
T. Yanai, R.J. Harrison, and N. C. Handy,
Mol. Phys. (Handy Special Issue), submitted.
"Regularization of something"
G. Beylkin, G.I. Fann and R.J. Harrison.
Somewhere
References:
Adaptive Solution of Partial Differential Equations in Multiwavelet Bases" (PDF)
B. Alpert, G. Beyc structure, statistical mechanics and dynamics of atoms, molecules and clusters. Specifically confronted by these efforts are the speed and scaling with
respect to system size of both high and low accuracy electronic structure methods, the elimination of basis set error from all-electron calculations, the advancement of density
functional methods, and improved descriptions for open-shell systems including excited states and electron correlation. Novel models and methods will be developed and implemented
for use on massively parallel computers within NWChem and other existing computational chemistry packages.
This project is part of a closely coordinated collaboration that includes researchers at U.C. San Diego, U. Georgia, U. Utah, and Columbia U., who will address complementary aspects of the goals outlined above. The products of our efforts will also directly contribute to a much larger collaboration involving Argonne, Sandia, and Los Alamos national laboratories, NIST, and MIT with the objective of addressing the multi-scale problems implicit in scaling from quantum-scale models to simulations of turbulent, reactive flow.