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physics.comp-ph2024
X marks the spot: accurate energies from intersecting extrapolations of continuum quantum Monte Carlo data
Seyed Mohammadreza Hosseini, Ali Alavi, Pablo Lopez Rios
We explore the application of an extrapolative method that yields very accurate total and relative energies from variational and diffusion quantum Monte Carlo (VMC and DMC) results…
physics.comp-ph2014★ 130 cited
Unbiased Reduced Density Matrices and Electronic Properties from Full Configuration Interaction Quantum Monte Carlo
Catherine Overy, George H. Booth, N. S. Blunt +3
Properties that are necessarily formulated within pure (symmetric) expectation values are difficult to calculate for projector quantum Monte Carlo approaches, but are critical in o…