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oai:figshare.com:article/33825094 2026-09-15T21:37:48Z portal_1197 item_type_3 month_year_09_2026

Data for Solving the Schrodinger equation using program synthesis Scott Habershon (1263891) Schrödinger equation Programming by example (Computer science) Algorithms Migrated from ePrints 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.<br><br>ASCII figure data 2021-10-08T00:00:00Z Dataset Dataset 10.82444/warw.33825094.v1 https://figshare.com/articles/dataset/Data_for_Solving_the_Schrodinger_equation_using_program_synthesis/33825094 CC BY 4.0