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Krylov-Projected Quantum Monte Carlo Method.


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Authors

Blunt, NS 
Booth, George H 

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.

Description

Keywords

0101 Pure Mathematics

Journal Title

Phys Rev Lett

Conference Name

Journal ISSN

0031-9007
1079-7114

Volume Title

115

Publisher

American Physical Society (APS)
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.