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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…
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…
Spectroscopic accuracy directly from quantum chemistry: application to ground and excited states of beryllium dimer
Sandeep Sharma, Takeshi Yanai, George H. Booth +2
We combine explicit correlation via the canonical transcorrelation approach with the density matrix renormalization group and initiator full configuration interaction quantum Monte…
The intermediate and spin-liquid phase of the half-filled honeycomb Hubbard model
Qiaoni Chen, George H. Booth, Sandeep Sharma +2
We obtain the phase-diagram of the half-filled honeycomb Hubbard model with density matrix embedding theory, to address recent controversy at intermediate couplings. We use cluster…