TY - JOUR
T1 - "Free" nuclear density propagation in two dimensions the coupled-channel density matrix method and its application to inelastic molecule-surface scattering
AU - Pesce, Lorenzo Luigi
AU - Saalfrank, Peter
N1 - Funding Information:
We are very much indebted to Ronnie Kosloff, who introduced us to density matrix theory, and who provided the Newton algorithm for density matrix propagation used here. Also, generous support by the Deutsche Forschungsgemeinschaft ("Schwer- punktprogramm Zeitabhiingige Ph~inomene und Methoden in Quantensystemen der Physik und Chemie", project-no. Sa 547/2-1) is gratefully acknowledged.
PY - 1997/6/15
Y1 - 1997/6/15
N2 - A new tool for solving nuclear Liouville-von Neumann equations for unbound problems in multi-dimensions, termed the Coupled Channel Density Matrix (CCDM) method, is introduced. In this method, applicable to situations where a subset of the active modes is "free" and another one "bound", a mixed representation (coordinate space representation for the free, state representation for the bound degrees of freedom) is used for all operators, leading to a set of coupled low-dimensional Liouville-von Neumann equations. Various numerical investigations are carried out to characterize the performance of the method in its application to the non-dissipative inelastic scattering of H2 molecules and isotopomers from a Cu model surface.
AB - A new tool for solving nuclear Liouville-von Neumann equations for unbound problems in multi-dimensions, termed the Coupled Channel Density Matrix (CCDM) method, is introduced. In this method, applicable to situations where a subset of the active modes is "free" and another one "bound", a mixed representation (coordinate space representation for the free, state representation for the bound degrees of freedom) is used for all operators, leading to a set of coupled low-dimensional Liouville-von Neumann equations. Various numerical investigations are carried out to characterize the performance of the method in its application to the non-dissipative inelastic scattering of H2 molecules and isotopomers from a Cu model surface.
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U2 - 10.1016/S0301-0104(97)00079-7
DO - 10.1016/S0301-0104(97)00079-7
M3 - Article
AN - SCOPUS:0031570569
SN - 0301-0104
VL - 219
SP - 43
EP - 55
JO - Chemical Physics
JF - Chemical Physics
IS - 1
ER -