454 citations · 3.6k across the 53 of their papers we have counts for
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Efficient quantum computation of molecular forces and other energy gradients
Thomas E. O'Brien, Michael Streif, Nicholas C. Rubin +12
While most work on the quantum simulation of chemistry has focused on computing energy surfaces, a similarly important application requiring subtly different algorithms is the comp…
Compressing Many-Body Fermion Operators Under Unitary Constraints
Nicholas C. Rubin, Joonho Lee, Ryan Babbush
The most efficient known quantum circuits for preparing unitary coupled cluster states and applying Trotter steps of the arbitrary basis electronic structure Hamiltonian involve in…
Observation of Time-Crystalline Eigenstate Order on a Quantum Processor
Xiao Mi, Matteo Ippoliti, Chris Quintana +102
Quantum many-body systems display rich phase structure in their low-temperature equilibrium states. However, much of nature is not in thermal equilibrium. Remarkably, it was recent…
Approaching the Basis Set Limit in Gaussian-Orbital-Based Periodic Calculations with Transferability: Performance of Pure Density Functionals for Simple Semiconductors
Joonho Lee, Xintian Feng, Leonardo A. Cunha +3
Simulating solids with quantum chemistry methods and Gaussian-type orbitals (GTOs) has been gaining popularity. Nonetheless, there are few systematic studies that assess the basis…
Unbiasing Fermionic Quantum Monte Carlo with a Quantum Computer
William J. Huggins, Bryan A. O'Gorman, Nicholas C. Rubin +3
Many-electron problems pose some of the greatest challenges in computational science, with important applications across many fields of modern science. Fermionic quantum Monte Carl…
Exploring Spin Symmetry-Breaking Effects for Static Field Ionization of Atoms: Is There an Analog to the Coulson-Fischer Point in Bond Dissociation?
Leonardo A. Cunha, Joonho Lee, Diptarka Hait +2
Löwdin's symmetry dilemma is an ubiquitous issue in approximate quantum chemistry. In the context of Hartree-Fock (HF) theory, the use of Slater determinants with some imposed cons…