168 citations · 182 across the 2 of their papers we have counts for
8 papers
Adaptive variational algorithms for quantum Gibbs state preparation
Ada Warren, Linghua Zhu, Nicholas J. Mayhall +2
The preparation of Gibbs thermal states is an important task in quantum computation with applications in quantum simulation, quantum optimization, and quantum machine learning. How…
Cluster many-body expansion: a many-body expansion of the electron correlation energy about a cluster mean-field reference
Vibin Abraham, Nicholas Mayhall
The many-body expansion (MBE) is an efficient tool which has a long history of use for calculating interaction energies, binding energies, lattice energies, and so on. In the past,…
Spin-flip pair-density functional theory: A practical approach to treat static and dynamical correlations in large molecules
Oinam Romesh Meitei, Nicholas J. Mayhall
We present a practical approach to treat static and dynamical correlation accurately in large multi-configurational systems. The static correlation is accounted for using the spin-…
Selected Configuration Interaction in a Basis of Cluster State Tensor Products
Vibin Abraham, Nicholas J. Mayhall
Selected configuration interaction (SCI) methods are currently enjoying a resurgence due to several recent developments which improve either the overall computational efficiency or…
Is the Trotterized UCCSD Ansatz chemically well-defined?
Harper R. Grimsley, Daniel Claudino, Sophia E. Economou +2
The variational quantum eigensolver (VQE) has emerged as one of the most promising near-term quantum algorithms that can be used to simulate many-body systems such as molecular ele…
Multireference Ab Initio Studies of Magnetic Properties of Terbium-Based Single-Molecule Magnets
Ryan Pederson, Aleksander L. Wysocki, Nicholas Mayhall +1
We investigate how different chemical environment influences magnetic properties of terbium(III) (Tb)-based single-molecule magnets (SMMs), using first-principles relativistic mult…