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Quantum Chemistry in the Age of Quantum Computing
Yudong Cao, Jonathan Romero, Jonathan P. Olson +10
Practical challenges in simulating quantum systems on classical computers have been widely recognized in the quantum physics and quantum chemistry communities over the past century…
Numerical and Theoretical Aspects of the DMRG-TCC Method Exemplified by the Nitrogen Dimer
Fabian M. Faulstich, Mihály Máté, Andre Laestadius +8
In this article, we investigate the numerical and theoretical aspects of the coupled-cluster method tailored by matrix-product states. We investigate chemical properties of the use…
Strongly correlated systems and density matrix renormalization group in quantum chemistry
Libor Veis, Jan Brandejs, Jiri Pittner
This article is a pedagogical introduction to the density matrix renormalization group method and its application in quantum chemistry. It presents the easy-to-understand modern fo…
Full configuration interaction quantum Monte Carlo benchmark and multireference coupled cluster studies of tetramethyleneethane diradical
Libor Veis, Andrej Antalík, Örs Legeza +2
We have performed a FCI-quality benchmark calculation for the tetramethyleneethane molecule in cc-pVTZ basis set employing a subset of CASPT2(6,6) natural orbitals for the FCIQMC c…
Low-depth circuit ansatz for preparing correlated fermionic states on a quantum computer
Pierre-Luc Dallaire-Demers, Jonathan Romero, Libor Veis +2
Quantum simulations are bound to be one of the main applications of near-term quantum computers. Quantum chemistry and condensed matter physics are expected to benefit from these t…