Volume extrapolation via eigenvector continuation

Abstract

We develop an extension of eigenvector continuation (EC) that makes it possible to extrapolate simulations of quantum systems in finite periodic boxes across large ranges of box sizes. The formal justification for this approach, which we call finite-volume eigenvector continuation (FVEC), is provided by matching periodic functions at different box sizes. As concrete FVEC implementation we use a discrete variable representation based on plane-wave states and present several applications calculated within this framework.

Comments: 7 pages, 4 figures, published version