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

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.Non UBCUnreviewedAuthor affiliation: University of LeedsFacult