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Efficient adiabatic connection approach for strongly correlated systems. Application to singlet-triplet gaps of biradicals
Daria Drwal, Pavel Beran, Michał Hapka +4
Strong correlation can be essentially captured with multireference wavefunction methods such as complete active space self-consistent field (CASSCF) or density matrix renormalizati…
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…
Effective dimension reduction with mode transformations: Simulating two-dimensional fermionic condensed matter systems
C. Krumnow, L. Veis, J. Eisert +1
Tensor network methods have progressed from variational techniques based on matrix-product states able to compute properties of one-dimensional condensed-matter lattice models into…
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…