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Spectral functions of strongly correlated extended systems via an exact quantum embedding
George H. Booth, Garnet Kin-Lic Chan
Density matrix embedding theory (DMET) [Phys. Rev. Lett., 109, 186404 (2012)], introduced a new approach to quantum cluster embedding methods, whereby the mapping of strongly corre…
Explicitly correlated plane waves: Accelerating convergence in periodic wavefunction expansions
Andreas Grüneis, James J. Shepherd, Ali Alavi +2
We present an investigation into the use of an explicitly correlated plane wave basis for periodic wavefunction expansions at the level of second-order Møller-Plesset perturbation…
Linear-scaling and parallelizable algorithms for stochastic quantum chemistry
George H. Booth, Simon D. Smart, Ali Alavi
For many decades, quantum chemical method development has been dominated by algorithms which involve increasingly complex series of tensor contractions over one-electron orbital sp…