20 citations · 65 across the 8 of their papers we have counts for
9 papers
Multiscale Embedding for Quantum Computing
Leah P. Weisburn, Minsik Cho, Moritz Bensberg +3
We present a novel multi-scale embedding scheme that links conventional QM/MM embedding and bootstrap embedding (BE) to allow simulations of large chemical systems on limited quant…
High ground state overlap via quantum embedding methods
Mihael Erakovic, Freek Witteveen, Dylan Harley +7
Quantum computers can accurately compute ground state energies using phase estimation, but this requires a guiding state that has significant overlap with the true ground state. Fo…
MP2-based composite extrapolation schemes can predict core-ionization energies for first-row elements with coupled-cluster level accuracy
Anton Morgunov, Henry K. Tran, Oinam Romesh Meitei +2
X-ray photoelectron spectroscopy (XPS) measures core-electron binding energies (CEBEs) to reveal element-specific insights into chemical environment and bonding. Accurate theoretic…
Electron correlation in 2D periodic systems
Oinam Romesh Meitei, Troy Van Voorhis
Given the growing significance of 2D materials in various optoelectronic applications, it is imperative to have simulation tools that can accurately and efficiently describe electr…
Periodic Bootstrap Embedding
Oinam Romesh Meitei, Troy Van Voorhis
Bootstrap embedding (BE) is a recently developed electronic structure method that has shown great success at treating electron correlation in molecules. Here, we extend BE to treat…
Bootstrap Embedding on a Quantum Computer
Yuan Liu, Oinam R. Meitei, Zachary E. Chin +4
We extend molecular bootstrap embedding to make it appropriate for implementation on a quantum computer. This enables solution of the electronic structure problem of a large molecu…
Minimizing state preparation times in pulse-level variational molecular simulations
Ayush Asthana, Chenxu Liu, Oinam Romesh Meitei +3
Quantum simulation on NISQ devices is severely limited by short coherence times. A variational pulse-shaping algorithm known as ctrl-VQE was recently proposed to address this issue…
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-…
Gate-free state preparation for fast variational quantum eigensolver simulations: ctrl-VQE
Oinam Romesh Meitei, Bryan T. Gard, George S. Barron +4
The variational quantum eigensolver (VQE) is currently the flagship algorithm for solving electronic structure problems on near-term quantum computers. This hybrid quantum/classica…