Krylov-Projected Quantum Monte Carlo Method

TY - JOUR

T1 - Krylov-Projected Quantum Monte Carlo Method

AU - Blunt, Nicholas

AU - Alavi, Ali

AU - Booth, George

PY - 2015/7/31

Y1 - 2015/7/31

N2 - 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.

AB - 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.

U2 - 10.1103/PhysRevLett.115.050603

DO - 10.1103/PhysRevLett.115.050603

M3 - Letter

SN - 0031-9007

VL - 115

SP - 050603

JO - Phys. Rev. Lett

JF - Phys. Rev. Lett

ER -