Krylov-Projected Quantum Monte Carlo Method.
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Authors
Abstract
We present an approach to the calculation of arbitrary spectral, thermal, and excited state properties within the full configuration interaction quzantum Monte Carlo framework. This is achieved via an unbiased projection of the Hamiltonian eigenvalue problem into a space of stochastically sampled Krylov vectors, thus, enabling the calculation of real-frequency spectral and thermal properties and avoiding explicit analytic continuation. We use this approach to calculate temperature-dependent properties and one- and two-body spectral functions for various Hubbard models, as well as isolated excited states in ab initio systems.
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Keywords
0101 Pure Mathematics
Journal Title
Phys Rev Lett
Conference Name
Journal ISSN
0031-9007
1079-7114
1079-7114
Volume Title
115
Publisher
American Physical Society (APS)
Publisher DOI
Sponsorship
Engineering and Physical Sciences Research Council (EP/J003867/1)
G.H.B gratefully acknowledges funding from the Royal
Society. N.S.B acknowledges Trinity College, Cambridge
for funding. This work has been supported by the EPSRC
under grant no. EP/J003867/1.