31 citations · 91 across the 10 of their papers we have counts for
7 papers · 1 filter
The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project
Qiming Sun, Matthew R Hermes, Xiaojie Wu +100
Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum…
Self-consistent GW via conservation of spectral moments
Oliver J. Backhouse, Marcus K. Allen, Charles C. J. Scott +1
We expand on a recently introduced alternate framework for simulation of charged excitations [Scott et. al., J. Chem. Phys., 158, 124102 (2023)], based around the conservation…
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…
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…
A wave function perspective and efficient truncation of renormalised second-order perturbation theory
Oliver J. Backhouse, Max Nusspickel, George H. Booth
We present an approach to renormalized second-order Green's function perturbation theory (GF2) which avoids all dependency on continuous variables, grids or explicit Green's functi…