Journal ArticleDOI
Iterative solution in quantum scattering theory. The log derivative Kohn approach
TLDR
In this article, the log derivative version of the Kohn variational principle is reviewed in the context of a general inelastic molecular collision, and the possibility of solving the resulting linear equations iteratively for a single initial state column of the scattering matrix, S, is made.Abstract:
The log derivative version of the Kohn variational principle is reviewed in the context of a general inelastic molecular collision. Particular emphasis is placed on the possibility of solving the resulting linear equations iteratively for a single initial state column of the scattering matrix, S, and several important practical observations are made in this regard. In particular, it is argued that the discrete variable representation proposed by Light and coworkers leads to an extremely sparse coefficient matrix, and so has distinct advantages over the more obvious variational basis approach. The resulting methodology is applied to the diffractive scattering of a beam of helium atoms from the (001) face of LiF. Here test calculations with up to 2601 coupled channels and 216 translational grid points clearly demonstrate the practical potential of the iterative technique. The implications of these tests for more general scattering problems are also briefly discussed.read more
Citations
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Atomic beam diffraction from solid surfaces
Daniel Farías,Karl-Heinz Rieder +1 more
TL;DR: In this article, a review of diffractive phenomena from surfaces, which up to now were investigated mainly with helium, is presented, and the theoretical background for diffraction calculations is outlined and representative examples of different applications.
Journal ArticleDOI
A simple recursion polynomial expansion of the Green’s function with absorbing boundary conditions. Application to the reactive scattering
TL;DR: In this article, an exact polynomial expansion of the operator [E−(H+Γ)−1, Γ being a simple complex optical potential, was shown to converge uniformly in the real energy domain.
Journal ArticleDOI
Electronic and geometric corrugation of periodically rippled, self-nanostructured graphene epitaxially grown on Ru(0001)
Bogdana Borca,Sara Barja,Sara Barja,Manuela Garnica,Manuela Garnica,Marina Minniti,Antonio Politano,Josefa M Rodriguez-García,Juan José Hinarejos,Daniel Farías,Amadeo L. Vázquez de Parga,Amadeo L. Vázquez de Parga,Rodolfo Miranda,Rodolfo Miranda +13 more
TL;DR: In this article, a combination of ultra-high-resolution STM images and helium atom diffraction data was used to show that the graphene lattice is rotated with respect to the lattice of Ru and the structural corrugation as determined from He diffraction is substantially smaller (0.15
Journal ArticleDOI
Electronic and Geometric Corrugation of Periodically Rippled, Self-nanostructured Graphene Epitaxially Grown on Ru(0001)
Bogdana Borca,Sara Barja,Sara Barja,Manuela Garnica,Manuela Garnica,Marina Minniti,Antonio Politano,Josefa M Rodriguez-García,Juan José Hinarejos,Daniel Farías,Amadeo L. Vázquez de Parga,Amadeo L. Vázquez de Parga,Rodolfo Miranda,Rodolfo Miranda +13 more
TL;DR: In this article, a combination of ultra-high resolution STM images and Helium Atom diffraction data was used to determine whether the observed "ripples" are structural or electronic in origin.
Journal ArticleDOI
Theories of reactive scattering.
Wenfang Hu,George C. Schatz +1 more
TL;DR: This paper is an overview of the theory of reactive scattering, with emphasis on fully quantum mechanical theories that have been developed to describe simple chemical reactions, especially atom-diatom reactions.
References
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Journal ArticleDOI
Generalized discrete variable approximation in quantum mechanics
TL;DR: The formal definition of the generalized discrete variable representation for quantum mechanics and its connection to the usual variational basis representation (VBR) is given and the DVR is shown to be accurate in itself, and an efficient representation for optimizing basis set parameters.
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The multichannel log-derivative method for scattering calculations
TL;DR: In this paper, a new method for solving multichannel scattering problems is presented, which is an efficient algorithm for numerically solving the matrix Ricatti equation for the logarithmic derivative of the wave function.
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An improved log derivative method for inelastic scattering
TL;DR: In this article, a new method for solving the close coupled equations of inelastic scattering is presented, based on Johnson's log derivative algorithm, and uses the same quadrature for the solution of the corresponding integral equations.
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A stable linear reference potential algorithm for solution of the quantum close‐coupled equations in molecular scattering theory
TL;DR: In this paper, the linear reference potential method for solution of the close-coupled equations, which arise in inelastic scattering theory, can be reformulated in terms of an "imbedding-type" propagator.
Journal ArticleDOI
Quantum reactive scattering via the S‐matrix version of the Kohn variational principle: Differential and integral cross sections for D+H2 →HD+H
TL;DR: A comprehensive survey of the quantum scattering methodology that results from applying the S-matrix version of the Kohn variational principle to the reactive scattering formulation given by Miller [J. Phys. 50, 407 (1969)] is presented in this article.