22 citations · 60 across the 6 of their papers we have counts for
6 papers · 1 filter
Three-body potential and third virial coefficients for helium including relativistic and nuclear-motion effects
Jakub Lang, Giovanni Garberoglio, Michal Przybytek +2
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 com…
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…
Thermophysical properties of argon gas from improved two-body interaction potential
Jakub Lang, Michal Przybytek, Michal Lesiuk
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…
Collision-induced three-body polarizability of helium
Jakub Lang, Michal Lesiuk, Michal Przybytek +1
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 co…
Ground State of the Fe(II)-porphyrin Model System Corresponds to the Quintet State: A DFT and DMRG-based Tailored CC Study
Andrej Antalík, Dana Nachtigallová, Rabindranath Lo +6
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…
Near-linear Scaling in DMRG-based Tailored Coupled Clusters: An Implementation of DLPNO-TCCSD and DLPNO-TCCSD(T)
Jakub Lang, Andrej Antalík, Libor Veis +4
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 t…