5 papers
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, MichaÅ 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. Interaction potential and spectroscopic properties of N
Jakub Lang, MichaÅ Przybytek, MichaÅ 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
MichaÅ Przybytek, Jakub Lang, MichaÅ 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…
Estimating complete basis set extrapolation error through random walk
Jakub Lang, MichaÅ Przybytek, MichaÅ Lesiuk
We propose a method of estimating the uncertainty of a result obtained through extrapolation to the complete basis set limit. The method is based on an ensemble of random walks whi…
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…