Krylov-Projected Quantum Monte Carlo Method.
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.
University Chemical Laboratory, Lensfield Road, Cambridge CB2 1EW, United Kingdom; Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany; and Department of Physics, King's College London, The Strand, London WC2R 2LS, United Kingdom.
N S
NS
Blunt
University Chemical Laboratory, Lensfield Road, Cambridge CB2 1EW, United Kingdom; Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany; and Department of Physics, King's College London, The Strand, London WC2R 2LS, United Kingdom.
Ali
A
Alavi
University Chemical Laboratory, Lensfield Road, Cambridge CB2 1EW, United Kingdom; Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany; and Department of Physics, King's College London, The Strand, London WC2R 2LS, United Kingdom.
George H
GH
Booth