5 papers · 1 filter
Determination of fundamental properties of nitrogen from first principles. III. Temperature and frequency dependence of the molecular polarizability and magnetic susceptibility
Jakub Lang, Giovanni Garberoglio, Michał Przybytek +1
This work is the third part of the series of papers that focus on the theoretical determination of the properties of nitrogen that are relevant in metrology. Here we present first-…
Determination of fundamental properties of nitrogen from first principles. II. Potential energy curve and spectroscopic properties of N
Jakub Lang, Michał Przybytek, Michał Lesiuk
This work is the second part of the series devoted to first-principles determination of the fundamental properties of nitrogen. In this part, we calculate the potential energy curv…
Determination of fundamental properties of nitrogen from first principles. I. Atomic polarizabilities and long-range dispersion coefficients
Michał Przybytek, Jakub Lang, Michał Lesiuk
This work is the first in a series of papers in which we perform theoretical calculations of various fundamental properties of nitrogen relevant for gas thermometry experiments. In…
Path-integral calculation of the third dielectric virial coefficient of helium based on ab initio three-body polarizability and dipole surfaces
Giovanni Garberoglio, Allan H. Harvey, Jakub Lang +3
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 t…
Complete Active Space Iterative Coupled Cluster Theory
Robin Feldmann, Max Mörchen, Jakub Lang +2
In this work, we investigate the possibility of improving multireference-driven coupled cluster (CC) approaches with an algorithm that iteratively combines complete active space (C…