How competitive are expansions in orbital products with explicitly correlated expansions for helium dimer?

Szalewicz, Krzysztof; Cencek, Wojciech; Jeziorski, Bogumił; Patkowski, Konrad; Przybytek, Michał

doi:10.1016/bs.aiq.2023.03.007

Polish Quantum Chemistry From Kołos to Now

2023

DOI: 10.1016/bs.aiq.2023.03.007

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How competitive are expansions in orbital products with explicitly correlated expansions for helium dimer?

Krzysztof Szalewicz¹,

Wojciech Cencek²,

Bogumił Jeziorski³

et al.

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2023

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Ab Initio Calculation of Fluid Properties for Precision Metrology

Garberoglio,

Gaiser,

Gavioso

et al. 2023

Journal of Physical and Chemical Reference Data

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Recent advances regarding the interplay between ab initio calculations and metrology are reviewed, with particular emphasis on gas-based techniques used for temperature and pressure measurements. Since roughly 2010, several thermophysical quantities – in particular, virial and transport coefficients – can be computed from first principles without uncontrolled approximations and with rigorously propagated uncertainties. In the case of helium, computational results have accuracies that exceed the best experimental data by at least one order of magnitude and are suitable to be used in primary metrology. The availability of ab initio virial and transport coefficients contributed to the recent SI definition of temperature by facilitating measurements of the Boltzmann constant with unprecedented accuracy. Presently, they enable the development of primary standards of thermodynamic temperature in the range 2.5–552 K and pressure up to 7 MPa using acoustic gas thermometry, dielectric constant gas thermometry, and refractive index gas thermometry. These approaches will be reviewed, highlighting the effect of first-principles data on their accuracy. The recent advances in electronic structure calculations that enabled highly accurate solutions for the many-body interaction potentials and polarizabilities of atoms – particularly helium – will be described, together with the subsequent computational methods, most often based on quantum statistical mechanics and its path-integral formulation, that provide thermophysical properties and their uncertainties. Similar approaches for molecular systems, and their applications, are briefly discussed. Current limitations and expected future lines of research are assessed.

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Ab Initio Calculation of Fluid Properties for Precision Metrology

Garberoglio,

Gaiser,

Gavioso

et al. 2023

Journal of Physical and Chemical Reference Data

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show abstract

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How competitive are expansions in orbital products with explicitly correlated expansions for helium dimer?

Cited by 1 publication

References 98 publications

Ab Initio Calculation of Fluid Properties for Precision Metrology

Ab Initio Calculation of Fluid Properties for Precision Metrology

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