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The HANDE-QMC project: open-source stochastic quantum chemistry from the ground state up
James S. Spencer, Nick S. Blunt, Seonghoon Choi +15
Building on the success of Quantum Monte Carlo techniques such as diffusion Monte Carlo, alternative stochastic approaches to solve electronic structure problems have emerged over…
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…
QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids
Jeongnim Kim, Andrew Baczewski, Todd D. Beaudet +45
QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms,…
An efficient and accurate perturbative correction to initiator full configuration interaction quantum Monte Carlo
Nick S. Blunt
We present a perturbative correction within initiator full configuration interaction quantum Monte Carlo (i-FCIQMC). In the existing i-FCIQMC algorithm, a significant number of spa…