95 citations · 257 across the 9 of their papers we have counts for
9 papers
The Role of Spin-Orbit Coupling on the Linear Absorption Spectrum and Intersystem Crossing Rate Coefficients of Ruthenium Polypyridyl Dyes
Justin J. Talbot, Thomas P. Cheshire, Stephen J. Cotton +2
The successful use of molecular dyes for solar energy conversion requires efficient charge injection, which in turn requires the formation of states with sufficiently long lifetime…
Fantastical Excited State Optimized Structures and Where to Find Them
Justin J. Talbot, Juan E. Arias-Martinez, Stephen J. Cotton +1
The quantum chemistry community has developed analytic forces for approximate electronic excited states to enable walking on excited state potential energy surfaces (PES). One can…
The symmetric quasi-classical model using on-the-fly time-dependent density functional theory within the Tamm-Dancoff approximation
Justin J. Talbot, Martin Head-Gordon, Stephen J. Cotton
The primary computational challenge when simulating nonadiabatic ab initio molecular dynamics is the unfavorable compute costs of electronic structure calculations with molecular s…
A truncated Davidson method for the efficient "chemically accurate" calculation of full configuration interaction wavefunctions without any large matrix diagonalization
Stephen J. Cotton
This work develops and illustrates a new method of calculating "chemically accurate" electronic wavefunctions (and energies) via a truncated full configuration interaction (CI) pro…
Quantum Alternating Operator Ansatz (QAOA) Phase Diagrams and Applications for Quantum Chemistry
Vladimir Kremenetski, Tad Hogg, Stuart Hadfield +2
Determining Hamiltonian ground states and energies is a challenging task with many possible approaches on quantum computers. While variational quantum eigensolvers are popular appr…
Real time evolution for ultracompact Hamiltonian eigenstates on quantum hardware
Katherine Klymko, Carlos Mejuto-Zaera, Stephen J. Cotton +9
In this work we present a detailed analysis of variational quantum phase estimation (VQPE), a method based on real-time evolution for ground and excited state estimation on near-te…
Simulation of adiabatic quantum computing for molecular ground states
Vladimir Kremenetski, Carlos Mejuto-Zaera, Stephen J. Cotton +1
Quantum computation promises to provide substantial speedups in many practical applications with a particularly exciting one being the simulation of quantum many-body systems. Adia…
Observation of separated dynamics of charge and spin in the Fermi-Hubbard model
Frank Arute, Kunal Arya, Ryan Babbush +96
Strongly correlated quantum systems give rise to many exotic physical phenomena, including high-temperature superconductivity. Simulating these systems on quantum computers may avo…
Are multi-quasiparticle interactions important in molecular ionization?
Carlos Mejuto-Zaera, Guorong Weng, Mariya Romanova +4
Photo-emission spectroscopy directly probes individual electronic states, ranging from single excitations to high-energy satellites, which simultaneously represent multiple quasipa…