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Excited-state diffusion Monte Carlo calculations: a simple and efficient two-determinant ansatz
Nick S. Blunt, Eric Neuscamman
We perform excited-state variational Monte Carlo and diffusion Monte Carlo calculations using a simple and efficient wave function ansatz. This ansatz follows the recent variation-…
Non-linear biases, stochastically-sampled effective Hamiltonians and spectral functions in quantum Monte Carlo methods
Nick S. Blunt, Ali Alavi, George H. Booth
In this article we study examples of systematic biases that can occur in quantum Monte Carlo methods due to the accumulation of non-linear expectation values, and approaches by whi…
Response Formalism within Full Configuration Interaction Quantum Monte Carlo: Static Properties and Electrical Response
Pradipta Kumar Samanta, Nick S. Blunt, George H. Booth
We formulate a general, arbitrary-order stochastic response formalism within the Full Configuration Interaction Quantum Monte Carlo framework. This modified stochastic dynamic allo…
Accurate exchange-correlation energies for the warm dense electron gas
Fionn D. Malone, N. S. Blunt, Ethan W. Brown +4
Density matrix quantum Monte Carlo (DMQMC) is used to sample exact-on-average -body density matrices for uniform electron gas systems of up to 10 matrix elements via a s…
Krylov-projected quantum Monte Carlo
N. S. Blunt, Ali Alavi, George H. Booth
We present an approach to the calculation of arbitrary spectral, thermal and excited state properties within the full configuration interaction quantum Monte Carlo framework. This…