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CCS: A software framework to generate two-body potentials using Curvature Constrained Splines
Uppsala University.
Umeå universitet, Institutionen för datavetenskap.ORCID iD: 0000-0001-8704-9584
University of Bremen.
Uppsala University.
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2021 (English)In: Computer Physics Communications, ISSN 0010-4655, E-ISSN 1879-2944, Vol. 258, article id 107602Article in journal (Refereed) Published
Abstract [en]

We have developed an automated and efficient scheme for the fitting of data using Curvature Constrained Splines (CCS), to construct accurate two-body potentials. The approach enabled the construction of an oscillation-free, yet flexible, potential. We show that the optimization problem is convex and that it can be reduced to a standard Quadratic Programming (QP) problem. The improvements are demonstrated by the development of a two-body potential for Ne from ab initio data. We also outline possible extensions to the method.

Program summary

Program Title: CCS

CPC Library link to program files: http://dx.doi.org/10.17632/7dt5nzxgbs.1

Developer’s repository link: http://github.com/aksam432/CCS

Licensing provisions: GPLv3

Programming language: Python

External routines/libraries: NumPy, matplotlib, ASE, CVXOPT

Nature of problem: Ab initio quantum chemistry methods are often computationally very expensive. To alleviate this problem, the development of efficient empirical and semi-empirical methods is necessary. Two-body potentials are ubiquitous in empirical and semi-empirical methods.

Solution method: The CCS package provides a new strategy to obtain accurate two body potentials. The potentials are described as cubic splines with curvature constraints.

Place, publisher, year, edition, pages
2021. Vol. 258, article id 107602
Keywords [en]
Two-body potential, Force field, Quadratic programming, Cubic splines, Python
National Category
Computer Sciences
Research subject
Computer Science
Identifiers
URN: urn:nbn:se:kau:diva-86361DOI: 10.1016/j.cpc.2020.107602ISI: 000587360000039OAI: oai:DiVA.org:kau-86361DiVA, id: diva2:1609904
Available from: 2020-12-04 Created: 2021-11-09 Last updated: 2022-05-23Bibliographically approved

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Wadbro, Eddie

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