Multimode wavelet basis calculations via the molecular self-consistent-field plus configuration-interaction method

The Journal of Chemical Physics
Courtney D GriffinBruce R Johnson

Abstract

Wavelets provide potentially useful quantum bases for coupled anharmonic vibrational modes in polyatomic molecules as well as many other problems. A single compact support wavelet family provides a flexible basis with properties of orthogonality, localization, customizable resolution, and systematic improvability for general types of one-dimensional and separable systems. While direct product wavelet bases can be used in coupled multidimensional problems, exponential scaling of basis size with dimensionality ultimately provides limits on the number of coupled modes that can be treated simultaneously in exact quantum calculations. The molecular self-consistent-field plus configuration-interaction method is used here in multimode wavelet calculations to reduce the basis size without sacrificing flexibility or the ability to systematically control errors. Both two-dimensional Cartesian coordinate and three-dimensional curvilinear coordinate systems are examined with wavelets serving as universal bases in each case. The first example uses standard Daubechies [Ten Lectures on Wavelets (SIAM, Philadelphia (1992)] wavelets for each mode and the second adapts symmlet wavelets to intervals for each of the curvilinear coordinates.

References

Jul 26, 2002·Proceedings of the National Academy of Sciences of the United States of America·Gregory Beylkin, Martin J Mohlenkamp
Oct 16, 2004·The Journal of Chemical Physics·Haixiang WangBruce R Johnson
Jan 7, 2005·The Journal of Chemical Physics·Robert J HarrisonGregory Beylkin
Jun 25, 2005·The Journal of Chemical Physics·José ZúñigaAlberto Requena
Jan 18, 2006·The Journal of Chemical Physics·Daniel W MasseyBruce R Johnson

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Citations

Mar 5, 2008·The Journal of Chemical Physics·Ivana MatanovićBruce R Johnson
Jul 2, 2010·The Journal of Chemical Physics·Ramiro AcevedoBruce R Johnson
Sep 27, 2006·The Journal of Chemical Physics·Douglas K Sparks, Bruce R Johnson
Sep 14, 2010·The Journal of Chemical Physics·Yohann ScribanoDavid M Benoit
Mar 3, 2017·The Journal of Chemical Physics·Eelis SolalaPauli Parkkinen

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