91 citations · 266 across the 21 of their papers we have counts for
7 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-centric computation of molecular excited states with extended sample-based quantum diagonalization
Stefano Barison, Javier Robledo Moreno, Mario Motta
The simulation of molecular electronic structure is an important application of quantum devices. Recently, it has been shown that quantum devices can be effectively combined with c…
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…
Diagonalization of large many-body Hamiltonians on a quantum processor
Nobuyuki Yoshioka, Mirko Amico, William Kirby +16
The estimation of low energies of many-body systems is a cornerstone of computational quantum sciences. Variational quantum algorithms can be used to prepare ground states on pre-f…
Chemistry Beyond the Scale of Exact Diagonalization on a Quantum-Centric Supercomputer
Javier Robledo-Moreno, Mario Motta, Holger Haas +14
A universal quantum computer can simulate diverse quantum systems, with electronic structure for chemistry offering challenging problems for practical use cases around the hundred-…
Distinguishing homolytic versus heterolytic bond dissociation of phenyl sulfonium cations with localized active space methods
Qiaohong Wang, Valay Agarawal, Matthew R. Hermes +4
Modeling chemical reactions with quantum chemical methods is challenging when the electronic structure varies significantly throughout the reaction, as well as when electronic exci…