Abstract
A new formalism designed to treat long range forces in calculations of surfaces, systems which are infinitely replicated in two spatial directions and have a finite extent in the third, wires, systems which are infinitely replicated in one spatial direction and have a finite extent in the other two, and clusters, systems which are finite in all three spatial directions, is presented. The new formalism is based in reciprocal space and, therefore, permits straightforward extension of plane-wave based density functional theory, Ewald summation, and smooth particle-mesh Ewald methods to handle systems with less than three-dimensional periodicity. The new method is very easily implemented and will be demonstrated to yield a numerically accurate and efficient algorithm for performing calculations on both model and realistic examples of systems with reduced periodicity.
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Tuckerman, M.E., Minary, P., Pihakari, K., Martyna, G.J. (2002). A New Reciprocal Space Based Method for Treating Long Range Interactions in Ab Initio and Force-Field Based Calculations for Surfaces, Wires, and Clusters. In: Schlick, T., Gan, H.H. (eds) Computational Methods for Macromolecules: Challenges and Applications. Lecture Notes in Computational Science and Engineering, vol 24. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-56080-4_16
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DOI: https://doi.org/10.1007/978-3-642-56080-4_16
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-43756-7
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