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Data for Solving the Schrodinger equation using program synthesis
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Habershon, Scott (2021) Data for Solving the Schrodinger equation using program synthesis. [Dataset]
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Official URL: http://wrap.warwick.ac.uk/154916/
Abstract
We demonstrate that a program synthesis approach based on a linear code representation can be used to generate algorithms which approximate the ground-state solutions of one-dimensional time-independent Schrodinger equations constructed with bound polynomial potential energy surfaces (PESs). Here, an algorithm is constructed as a linear series of instructions operating on a set of input vectors, matrices and constants which define the problem characteristics, such as the PES. Discrete optimization is performed using simulated annealing in order to identify sequences of code-lines, operating on the program inputs, which can reproduce the expected ground-state wavefunctions $\psi(x)$ for a set of target PESs. The outcome of this optimization is not simply a mathematical function approximating $\psi(x)$, but is instead a complete algorithm which converts the input vectors describing the system into a ground-state solution of the Schrodinger equation. These initial results point the way towards an alternative route for developing novel algorithms for quantum chemistry applications.
Item Type: | Dataset | ||||||||
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Subjects: | Q Science > QA Mathematics > QA76 Electronic computers. Computer science. Computer software Q Science > QD Chemistry |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Chemistry > Computational and Theoretical Chemistry Centre |
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Type of Data: | ASCII datasets | ||||||||
Library of Congress Subject Headings (LCSH): | Schrödinger equation, Programming by example (Computer science), Algorithms | ||||||||
Publisher: | University of Warwick, Department of Chemistry | ||||||||
Official Date: | 8 October 2021 | ||||||||
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Status: | Not Peer Reviewed | ||||||||
Publication Status: | Published | ||||||||
Access rights to Published version: | Open Access (Creative Commons) | ||||||||
Copyright Holders: | University of Warwick | ||||||||
Description: | ASCII figure data |
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Date of first compliant deposit: | 7 October 2021 | ||||||||
Date of first compliant Open Access: | 8 October 2021 | ||||||||
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