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A 'moment-conserving' reformulation of GW theory
Charles J. C. Scott, Oliver J. Backhouse, George H. Booth
We show how to construct an effective Hamiltonian whose dimension scales linearly with system size, and whose eigenvalues systematically approximate the excitation energies of GW t…
Constructing `full-frequency' spectra via moment constraints for coupled cluster Green's functions
Oliver J. Backhouse, George H. Booth
We propose an approach to build `full-frequency' quasiparticle spectra from conservation of a set of static expectation values. These expectation values define the moments of the s…
Scalable and predictive spectra of correlated molecules with moment truncated iterated perturbation theory
Oliver J. Backhouse, Alejandro Santana-Bonilla, George H. Booth
A reliable and efficient computation of the entire single-particle spectrum of correlated molecules is an outstanding challenge in the field of quantum chemistry, with standard den…
Four-component Full Configuration Interaction Quantum Monte Carlo for Relativistic Correlated Electron Problems
Robert J. Anderson, George H. Booth
An adaptation of the full configuration interaction quantum Monte Carlo (FCIQMC) method is presented, for correlated electron problems containing heavy elements and the presence of…
Efficient excitations and spectra within a perturbative renormalization approach
Oliver J. Backhouse, George H. Booth
We present a self-consistent approach for computing the correlated quasiparticle spectrum of charged excitations in iterative computational time. This is based o…
Improved Stochastic Multireference Perturbation Theory for Correlated Systems with Large Active Spaces
James J. Halson, Robert J. Anderson, George H. Booth
We identify the dominant computational cost within the recently introduced stochastic and internally contracted FCIQMC-NEVPT2 method for large active space sizes. This arises from…