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pro vyhledávání: '"Pittner, Jiří"'
Unlike with the energy, which is a scalar property, machine learning (ML) predictions of vector or tensor properties poses the additional challenge of achieving proper invariance (covariance) with respect to molecular rotation. If the properties cann
Externí odkaz:
http://arxiv.org/abs/2407.13468
Heavy atom compounds represent a challenge for computational chemistry, due to the need for simultaneous treatment of relativistic and correlation effects. Often such systems exhibit also strong correlation which hampers the application of perturbati
Externí odkaz:
http://arxiv.org/abs/2403.18473
Autor:
Demel, Ondrej, Brandejs, Jan, Lang, Jakub, Brabec, Jiri, Veis, Libor, Legeza, Ors, Pittner, Jiri
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 exist; in our group we focused on the tailored-CC (TCC) approach. This met
Externí odkaz:
http://arxiv.org/abs/2304.01625
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 downfolded/effective Hamiltonians in active spaces. In addition to ef
Externí odkaz:
http://arxiv.org/abs/2011.01985
There are three essential problems in computational relativistic chemistry: electrons moving at relativistic speeds, close lying states and dynamical correlation. Currently available quantum-chemical methods are capable of solving systems with one or
Externí odkaz:
http://arxiv.org/abs/2001.05352
Autor:
Antalík, Andrej, Nachtigallová, Dana, Lo, Rabindranath, Matoušek, Mikuláš, Lang, Jakub, Legeza, Örs, Pittner, Jiří, Hobza, Pavel, Veis, Libor
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 energetic separation also makes it challenging to establish the correc
Externí odkaz:
http://arxiv.org/abs/2001.04903
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