264 citations · 2.6k across the 71 of their papers we have counts for
16 papers · 1 filter
Parallel implementation of the Density Matrix Renormalization Group method achieving a quarter petaFLOPS performance on a single DGX-H100 GPU node
Andor Menczer, Maarten van Damme, Alan Rask +5
We report cutting edge performance results for a hybrid CPU-multi GPU implementation of the spin adapted ab initio Density Matrix Renormalization Group (DMRG) method on current sta…
DMRG-tailored coupled cluster method in the 4c-relativistic domain: General implementation and application to the NUHFI and NUF molecules
Jakub Višňák, Jan Brandejs, Mihály Máté +3
Heavy atom compounds represent a challenge for computational chemistry, due to the need for simultaneous treatment of relativistic and correlation effects. Often such systems exhib…
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…
Predicting the FCI energy of large systems to chemical accuracy from restricted active space density matrix renormalization group calculations
Gero Friesecke, Gergely Barcza, Örs Legeza
We theoretically derive and validate with large scale simulations a remarkably accurate power law scaling of errors for the restricted active space density matrix renormalization g…
Towards large-scale restricted active space calculations inspired by the Schmidt decomposition
Gergely Barcza, Miklós Antal Werner, Gergely Zaránd +4
We present an alternative, memory-efficient, Schmidt decomposition-based description of the inherently bipartite restricted active space (RAS) scheme, which can be implemented effo…
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…
Analysis of Electron Correlation Effects in Strongly Correlated Systems ( and ) by applying DMRG and Quantum Information Theory
Christian Stemmle, Örs Legeza, Beate Paulus
The dissociation of and has been studied by using the \emph{ab initio} Density Matrix Renormalization Group (DMRG) method. Accurate Potential Energy Surfaces…
On the Multi-Reference Nature of Plutonium Oxides: PuO, PuO, PuO and PuO(OH)
Katharina Boguslawski, Florent Réal, Paweł Tecmer +5
Actinide-containing complexes present formidable challenges for electronic structure methods due to the large number of degenerate or quasi-degenerate electronic states arising fro…
Coupled cluster method with single and double excitations tailored by matrix product state wave functions
Libor Veis, Andrej Antalík, Jiří Brabec +3
In the last decade, the quantum chemical version of the density matrix renormalization group (DMRG) method has established itself as the method of choice for calculations of strong…
Concept of chemical bond and aromaticity based on quantum information theory
T. Szilvási, G. Barcza, Ö. Legeza
Quantum information theory (QIT) emerged in physics as standard technique to extract relevant information from quantum systems. It has already contributed to the development of nov…
A quantum informational approach for dissecting chemical reactions
Corinne Duperrouzel, Paweł Tecmer, Katharina Boguslawski +3
We present a conceptionally different approach to dissect bond-formation processes in metal-driven catalysis using concepts from quantum information theory. Our method uses the ent…
Four-Component Density Matrix Renormalization Group
Stefan Knecht, Ors Legeza, Markus Reiher
We present the first implementation of the relativistic quantum chemical two- and four-component density matrix renormalization group algorithm that includes a variational descript…
Tensor Product Approximation (DMRG) and Coupled Cluster method in Quantum Chemistry
Örs Legeza, Thorsten Rohwedder, Reinhold Schneider +1
We present the Copupled Cluster (CC) method and the Density matrix Renormalization Grooup (DMRG) method in a unified way, from the perspective of recent developments in tensor prod…
Unravelling the quantum-entanglement effect of noble gas coordination on the spin ground state of CUO
Pawel Tecmer, Katharina Boguslawski, Ors Legeza +1
The accurate description of the complexation of the CUO molecule by Ne and Ar noble gas matrices represents a challenging task for present-day quantum chemistry. Especially, the ac…
Orbital entanglement in bond-formation processes
Katharina Boguslawski, Pawel Tecmer, Gergely Barcza +2
The accurate calculation of the (differential) correlation energy is central to the quantum chemical description of bond-formation and bond-dissociation processes. In order to esti…
Accurate ab initio spin densities
Katharina Boguslawski, Konrad H. Marti, Örs Legeza +1
We present an approach for the calculation of spin density distributions for molecules that require very large active spaces for a qualitatively correct description of their electr…