31 citations · 91 across the 10 of their papers we have counts for
11 papers
Learning to Prepare Molecular Ground States with Transformer Models
Alex Koziell-Pipe, Jasmine Brewer, Jem Guhit +14
Quantum state preparation is a key component of many quantum algorithms. Performing this step efficiently is essential for realizing practical quantum advantage in quantum chemistr…
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…
Quantum-HPC hybrid computation of biomolecular excited-state energies
Kentaro Yamamoto, Riku Masui, Takahito Nakajima +16
We develop a workflow within the ONIOM framework and demonstrate it on the hybrid computing system consisting of the supercomputer Fugaku and the Quantinuum Reimei trapped-ion quan…
Excitation Amplitude Sampling for Low Variance Electronic Structure on Quantum Computers
Connor Lenihan, Oliver J. Backhouse, Basil Ibrahim +4
We combine classical heuristics with partial shadow tomography to enable efficient protocols for extracting information from correlated ab initio electronic systems encoded on quan…
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…
Comparative study on compact quantum circuits of hybrid quantum-classical algorithms for quantum impurity models
Rihito Sakurai, Oliver J. Backhouse, George H. Booth +2
Predicting the properties of strongly correlated materials is a significant challenge in condensed matter theory. The widely used dynamical mean-field theory faces difficulty in so…
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…