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Basis sets of trajectory guided Gaussians for efficient and accurate multidimensional quantum dy- namics

Banff International Research Station for Mathematical Innovation and Discovery

The approaches to quantum dynamics, based on trajectory guided basis sets of Gaussian Co- herent States will be presented. The methods of Coupled Coherent States [1] and Multiconfigurational Ehrenfest method [2, 3] are capable of treating short time multidimensional dynamics on a fully quantum level. Well converged and accurate results have been obtained for a number of systems comprised of tens and in some cases hundreds of degrees of freedom. The applications range from “ab initio on the fly” wavepacket dynamics of vibrationally and electronically excited polyatomic molecules [4] to electron dy- namics in strong laser field [5]. The methods can be derived from quantum variational principle [6] and rely heavily on efficient basis set samplings [7]. [1] Shalashilin D V, Child M S, Chem. Phys. 304 (2004) 103; [2] Shalashilin D V, J. Chem. Phys. 130 (2009) 244101; [3] Shalashilin D V, J. Chem. Phys. 132 (2010) 244111; [4] Saita K., Shalashilin D V, J. Chem. Phys. 137 (2012) 22A506; [5] Shalashilin D V, Child M S, Kirrander A, Chem. Phys. 347 (2008) 257; [6] Shalashilin D V, Burghardt I, J. Chem. Phys. 129 (2008) 084104; [7] Shalashilin D V, Child M S, J. Chem. Phys. 128 (2008) 054102.

Mathematics; Quantum theory; Partial differential equations; Mathematical physics

video/mp4

Author affiliation: University of Leeds

2014-08-06

Attribution-NonCommercial-NoDerivs 2.5 Canada

http://hdl.handle.net/2429/49342

Unreviewed

http://creativecommons.org/licenses/by-nc-nd/2.5/ca/