1.5k citations · 2.3k across the 45 of their papers we have counts for
6 papers · 1 filter
Automatic selection of active spaces for strongly correlated systems using machine learning algorithms
Pavlo Golub, Andrej Antalik, Libor Veis +1
The active-space quantum chemical methods could provide very accurate description of strongly correlated electronic systems, which is of tremendous value for natural sciences. The…
Variational Quantum Eigensolver for Approximate Diagonalization of Downfolded Hamiltonians using Generalized Unitary Coupled Cluster Ansatz
Nicholas P. Bauman, Jaroslav Chládek, Libor Veis +2
In this paper we discuss the utilization of Variational Quantum Solver (VQE) and recently introduced Generalized Unitary Coupled Cluster (GUCC) formalism for the diagonalization of…
DMRG on top of plane-wave Kohn-Sham orbitals: case study of defected boron nitride
Gergely Barcza, Viktor Ivády, Tibor Szilvási +4
In this paper, we analyze the numerical aspects of the inherently multi-reference density matrix renormalization group (DMRG) calculations on top of the periodic Kohn-Sham density…
Towards DMRG-tailored coupled cluster method in the 4c-relativistic domain
Jan Brandejs, Jakub Višňák, Libor Veis +3
There are three essential problems in computational relativistic chemistry: electrons moving at relativistic speeds, close lying states and dynamical correlation. Currently availab…
Ground State of the Fe(II)-porphyrin Model System Corresponds to the Quintet State: A DFT and DMRG-based Tailored CC Study
Andrej Antalík, Dana Nachtigallová, Rabindranath Lo +6
Fe(II)-porphyrins (FeP) play an important role in many reactions relevant to material science and biological processes, due to their closely lying spin states. However, this small…
Massively parallel quantum chemical density matrix renormalization group method
Jiří Brabec, Jan Brandejs, Karol Kowalski +3
We present, to the best of our knowlegde, the first attempt to exploit the supercomputer platform for quantum chemical density matrix renormalization group (QC-DMRG) calculations.…