699 citations · 964 across the 12 of their papers we have counts for
12 papers
Highly-Entangled Polyradical Nanographene with Coexisting Strong Correlation and Topological Frustration
Shaotang Song, Andrés Pinar Solé, Adam Matěj +12
Open-shell benzenoid polycyclic aromatic hydrocarbons, known as magnetic nanographenes, exhibit unconventional p-magnetism arising from topological frustration or strong electronic…
Hilbert space multireference coupled clusters tailored by matrix product states
Ondrej Demel, Jan Brandejs, Jakub Lang +4
The DMRG method, despite its favorable scaling, it is in practice not suitable for computations of dynamic correlation. Several approaches to include that in post-DMRG methods exis…
TAMM: Tensor Algebra for Many-body Methods
Erdal Mutlu, Ajay Panyala, Nitin Gawande +7
Tensor contraction operations in computational chemistry consume significant fractions of computing time on large-scale computing platforms. The widespread use of tensor contractio…
The Effect of Geometry, Spin and Orbital Optimization in Achieving Accurate, Fully-Correlated Results for Iron-Sulfur Cubanes
Carlos Mejuto-Zaera, Demeter Tzeli, David Williams-Young +6
Iron-sulfur clusters comprise an important functional motif of the catalytic centers of biological systems, capable of enabling important chemical transformations at ambient condit…
SC1MC-2022: A database of transition metal complexes for training ML models to predict one-site entropies and mutual information
Pavlo Golub, Pavel Beran, Andrej Antalik +1
We introduce a new version of the database SC1MC (SC1MC-2022), obtained by extension of the recent SC1MC-2020, which includes artificial mono transition metal complexes. The databa…
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…