2022 journal article
Volume extrapolation via eigenvector continuation
Physical Review C.
TL;DR:
An extension of eigenvector continuation that makes it possible to extrapolate simulations of quantum systems in periodic boxes across large ranges of box sizes is developed, using a discrete variable representation based on plane-wave states.
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arxiv.org (repository)
Source: ORCID
Added: July 19, 2022
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.