30 citations · 53 across the 8 of their papers we have counts for
6 papers · 1 filter
Towards quantum-centric simulations of extended molecules: sample-based quantum diagonalization enhanced with density matrix embedding theory
Akhil Shajan, Danil Kaliakin, Abhishek Mitra +9
Computing ground-state properties of molecules is a promising application for quantum computers operating in concert with classical high-performance computing resources. Quantum em…
Accurate quantum-centric simulations of supramolecular interactions
Danil Kaliakin, Akhil Shajan, Javier Robledo Moreno +9
We present the first quantum-centric simulations of noncovalent interactions using a supramolecular approach. We simulate the potential energy surfaces (PES) of the water and metha…
Quantum algorithms for the variational optimization of correlated electronic states with stochastic reconfiguration and the linear method
Mario Motta, Kevin J. Sung, James Shee
Solving the electronic Schrodinger equation for strongly correlated ground states is a long-standing challenge. We present quantum algorithms for the variational optimization of wa…
Quantum algorithm for imaginary-time Green's functions
Diksha Dhawan, Dominika Zgid, Mario Motta
Green's function methods lead to ab initio, systematically improvable simulations of molecules and materials while providing access to multiple experimentally observable properties…
Quantum computation of and excited states of aromatic heterocycles
Maria A. Castellanos, Mario Motta, Julia E. Rice
The computation of excited electronic states is an important application for quantum computers. In this work, we simulate the excited state spectra of four aromatic heterocycles on…
Single-Photon Observables and Preparation Uncertainty Relations
G. Guarnieri, M. Motta, L. Lanz
We propose a procedure for defining all single-photon observables in terms of Positive-Operator Valued Measures (POVMs), in particular spin and position. We identify the suppressio…