Program Synthesis of Sparse Algorithms for Wave Function and Energy Prediction in Grid-Based Quantum Simulations.

ABSTRACT: We have recently shown how program synthesis (PS), or the concept of "self-writing code", can generate novel algorithms that solve the vibrational Schrödinger equation, providing approximations to the allowed wave functions for bound, one-dimensional (1-D) potential energy surfaces (PESs). The resulting algorithms use a grid-based representation of the underlying wave function ψ(x) and PES V(x), providing codes which represent approximations to standard discrete variable representation (DVR) methods. In this Article, we show how this inductive PS strategy can be improved and modified to enable prediction of both vibrational wave functions and energy eigenvalues of representative model PESs (both 1-D and multidimensional). We show that PS can generate algorithms

SUBMITTER: Habershon S 

PROVIDER: S-EPMC9009083 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature