1.5k citations · 2.3k across the 45 of their papers we have counts for
4 papers · 1 filter
Hückel--Hubbard-Ohno modeling of -bonds in ethene and ethyne with application to trans-polyacetylene
Máté Timár, Gergely Barcza, Florian Gebhard +2
Quantum chemistry calculations provide the potential energy between two carbon atoms in ethane (HCCH), ethene (HCCH), and ethyne (HCCH) as a function…
Quantum chemistry beyond Born-Oppenheimer approximation on a quantum computer: a simulated phase estimation study
Libor Veis, Jakub Višňák, Hiroaki Nishizawa +2
We present an efficient quantum algorithm for beyond-Born-Oppenheimer molecular energy computations. Our approach combines the quantum full configuration interaction method with th…
Advanced density matrix renormalization group method for nuclear structure calculations
Ö. Legeza, L. Veis, A. Poves +1
We present an efficient implementation of the Density Matrix Renormalization Group (DMRG) algorithm that includes an optimal ordering of the proton and neutron orbitals and an effi…
Fermionic orbital optimisation in tensor network states
C. Krumnow, L. Veis, Ö. Legeza +1
Tensor network states and specifically matrix-product states have proven to be a powerful tool for simulating ground states of strongly correlated spin models. Recently, they have…