Lukasz Mentel

Lukasz Mentel
University of Oslo · Centre for Materials Science and Nanotechnology

PhD

About

15
Publications
2,344
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485
Citations
Citations since 2017
3 Research Items
304 Citations
20172018201920202021202220230102030405060
20172018201920202021202220230102030405060
20172018201920202021202220230102030405060
20172018201920202021202220230102030405060

Publications

Publications (15)
Article
The deactivation of zeolite catalyst H-ZSM-5 by coking during the conversion of methanol to hydrocarbons was monitored by high energy space- and time- resolved operando X-ray diffraction. Space resolution was achieved by continuous scanning along the axial length of a capillary fixed bed reactor with a time resolution of 10 seconds per scan. Using...
Article
Substituting metals for either aluminum or phosphorus in crystalline, microporous aluminophosphates creates Brønsted acid sites, which are well known to catalyze several key reactions, including the methanol to hydrocarbons (MTH) reaction. In this work, we synthesized a series of metal-substituted aluminophosphates with AFI topology that differed p...
Article
Full-text available
In spite of the high quality of exchange-correlation energies Exc obtained with the generalized gradient approximations (GGAs) of density functional theory, their xc potentials vxc are strongly deficient, yielding upshifts of ca. 5 eV in the orbital energy spectrum (in the order of 50% of high-lying valence orbital energies). The GGAs share this d...
Article
Full-text available
We have obtained accurate ab initio quartet potentials for the diatomic metastable triplet helium + alkali-metal (Li, Na, K, Rb) systems, using all-electron restricted open-shell coupled cluster singles and doubles with noniterative triples corrections [CCSD(T)] calculations and accurate calculations of the long-range $C_6$ coefficients. These pote...
Conference Paper
Rapid progress in the development of computational methods for quantum chemistry is not properly balanced by the development of basis sets. Even in the case of few-electron systems it is hard to find basis set which are able to reproduce the ECG benchmarks with the mhartree accuracy. In this paper we show early work on improvements of the basis set...
Article
For chemistry an accurate description of bond weakening and breaking is vital. The great advantage of density matrix functionals, as opposed to density functionals, is their ability to describe such processes since they naturally cover both nondynamical and dynamical correlation. This is obvious in the Löwdin-Shull functional, the exact natural orb...
Article
Full-text available
We have investigated the ultracold interspecies scattering properties of metastable triplet He and Rb. We performed state-of-the-art ab initio calculations of the relevant interaction potential, and measured the interspecies elastic cross section for an ultracold mixture of metastable triplet $^4$He and $^{87}$Rb at a temperature of 0.5 mK. Our com...
Article
The basis set superposition effect (BSSE) is a simple concept, and its validity is almost universally accepted. So is the counterpoise method to correct for it. The idea is that the basis set is biased toward the dimer because each monomer in the dimer can “use” the basis functions on the other monomer, which it cannot in a simple monomer calculati...
Article
Full-text available
We model the binding energies of rovibrational levels of the RbYb molecule using experimental data from two-color photoassociation spectroscopy in mixtures of ultracold $^{87}$Rb with various Yb isotopes. The model uses a theoretical potential based on state-of-the-art \emph{ab initio} potentials, further improved by least-squares fitting to the ex...
Article
This paper gives a natural orbital (NO) based analysis of the van der Waals interaction in (singlet) H2 at long distance. The van der Waals interaction, even if not leading to a distinct van der Waals well, affects the shape of the interaction potential in the van der Waals distance range of 5-9 bohrs and can be clearly distinguished from chemical...
Article
Whereas a density functional that incorporates dispersion interaction has remained elusive to date, we demonstrate that in principle the dispersion energy can be obtained from a density matrix functional. In density matrix functional theory one tries to find suitable approximations to the two-particle reduced density matrix (2RDM) in terms of natur...
Article
This article investigates the errors in supermolecule calculations for the helium dimer. In a full CI calculation, there are two errors. One is the basis set superposition error (BSSE), the other is the basis set convergence error (BSCE). Both of the errors arise from the incompleteness of the basis set. These two errors make opposite contributions...
Article
The two-component Hamiltonian of the infinite-order two-component (IOTC) theory is obtained by a unitary block-diagonalizing transformation of the Dirac-Hamiltonian. Once the IOTC spin orbitals are calculated, they can be back transformed into four-component solutions. The transformed four component solutions are then used to evaluate different mom...

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