Accurate correlation energies in one-dimensional systems from small system-adapted basis functions
Thomas E. Baker, Kieron Burke, Steven R. White
We propose a general method for constructing system-dependent basis functions for correlated quantum calculations. Our construction combines features from several traditional approaches: plane waves, localized basis functions, and wavelets. In a one-dimensional mimic of Coulomb systems, it requires only 2--3 basis functions per electron to achieve high accuracy, and reproduces the natural orbitals. We illustrate its effectiveness for molecular energy curves and chains of many one-dimensional atoms. We discuss the promise and challenges for realistic quantum chemical calculations.
arXiv:1709.03460•Physical review. B./Physical review. B•Feb 21, 2018•8 citations