Zobrazeno 1 - 10
of 54
pro vyhledávání: '"Lang, Jakub"'
Autor:
Garberoglio, Giovanni, Harvey, Allan H., Lang, Jakub, Przybytek, Michal, Lesiuk, Michal, Jeziorski, Bogumil
We develop a surface for the electric dipole moment of three interacting helium atoms and use it, together with state-of-the-art potential and polarizability surfaces, to compute the third dielectric virial coefficient, $C_\varepsilon$, for both $^4$
Externí odkaz:
http://arxiv.org/abs/2408.03176
In this work, we investigate the possibility of improving multireference-driven coupled cluster (CC) approaches with an algorithm that iteratively combines complete active space (CAS) calculations with tailored CC and externally corrected CC. This is
Externí odkaz:
http://arxiv.org/abs/2404.06070
Autor:
Lesiuk, Michał, Lang, Jakub
Publikováno v:
Phys. Rev. A 108, 042817 (2023)
In this work we develop and implement a method for calculation of the Bethe logarithm for many-electron atoms. This quantity is required to evaluate the leading-order quantum electrodynamics correction to the energy and properties of atomic and molec
Externí odkaz:
http://arxiv.org/abs/2309.06971
A new ab initio interaction potential for the electronic ground state of the argon dimer has been developed. The new potential uses previously calculated accurate Born--Oppenheimer potential while significantly improving the description of relativist
Externí odkaz:
http://arxiv.org/abs/2304.14719
Autor:
Lang, Jakub, Garberoglio, Giovanni, Przybytek, Michal, Jeziorska, Malgorzata, Jeziorski, Bogumil
The non-additive three-body interaction potential for helium was computed using the coupled-cluster theory and the full configuration interaction method. The obtained potential comprises an improved nonrelativistic Born--Oppenheimer energy and the le
Externí odkaz:
http://arxiv.org/abs/2304.07887
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
We present first-principles theoretical determination of the three-body polarizability and the third dielectric virial coefficient of helium. Coupled-cluster theory and the full configuration interaction procedure were used to perform required electr
Externí odkaz:
http://arxiv.org/abs/2211.10393
Autor:
Lang, Jakub
Multireference coupled cluster (MRCC) methods are a highly accurate approach for sys- tems with quasi-degeneracies, where the static correlation plays an important role. How- ever, while canonical MRCC is successful for many systems, it can be used o
Externí odkaz:
http://www.nusl.cz/ntk/nusl-405196
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
Autor:
Lang, Jakub, Antalík, Andrej, Veis, Libor, Brandejs, Jan, Brabec, Jiří, Legeza, Örs, Pittner, Jiří
We present a new implementation of DMRG-based tailored coupled clusters method (TCCSD), which employs the domain-based local pair natural orbital approach (DLPNO-TCCSD). Compared to the previous LPNO version of the method, the new implementation is m
Externí odkaz:
http://arxiv.org/abs/1907.13466