Zeroth order regular approximation approach to electric dipole moment interactions of the electron

Gaul, Konstantin; Berger, Robert

doi:10.1063/1.4985567

Cited by 27 publications

(44 citation statements)

References 70 publications

(120 reference statements)

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“…The reasonable agreement between cGHF/cGKS-ZORA and four component coupled cluster calculations 36,37 for W d and W s was discussed elsewhere. 19,20,36 Our present values for W d and W s differ in the last reported digit from the results in Refs. 19 and 20 as we consider herein a different isotope of Ra.…”

Section: Paramagnetic Molecules: Rafcontrasting

confidence: 95%

“…36). As observed in previous studies, 19,20 DFT tends to give results too low in absolute value. However, the value of W S still agrees reasonably (deviation is 12 %) with the coupled cluster calculations.…”

Section: Paramagnetic Molecules: Rafsupporting

confidence: 53%

“…In comparison to relativistic coupled cluster (CC) calculations this functional performed well for the description of P, T -odd effects in diatomic radicals in our previous work, which motivates the present choice. [19][20][21] For all calculations a basis set of 37 s, 34 p, 14 d and 9 f uncontracted Gaussian functions with the exponential coefficients α i composed as an even-tempered series by α i = a · b N −i ; i = 1, . .…”

Section: Computational Detailsmentioning

confidence: 99%

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Toolbox approach for quasi-relativistic calculation of molecular properties for precision tests of fundamental physics

Gaul

Berger

2020

The Journal of Chemical Physics

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A generally applicable approach for the calculation of relativistic one-electron properties with two-component wave functions is presented. The formalism is explicitly evaluated for the example of quasi-relativistic wavefunctions obtained within the zeroth order regular approximation (ZORA). The wide applicability of the scheme is demonstrated for the calculation of parity (P) and time-reversal (T ) symmetry violating properties, which are important for searches of physics beyond the standard model of particle physics. The quality of the ZORA results is shown exemplarily for the molecules RaF and TlF by comparison to data from fourcomponent calculations as far as available. Finally, the applicability of RaF in experiments that search for P, T -violation not only in the electronic but also in quark sector is demonstrated.

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Section: Paramagnetic Molecules: Rafcontrasting

confidence: 95%

Section: Paramagnetic Molecules: Rafsupporting

confidence: 53%

Section: Computational Detailsmentioning

confidence: 99%

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Toolbox approach for quasi-relativistic calculation of molecular properties for precision tests of fundamental physics

Gaul

Berger

2020

The Journal of Chemical Physics

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“…For a more accurate calculation of the eEDM enhancement other magnetic terms of O(α 2 ), which were neglected in the deviation in our previous paper [16], can play an important role as well and should be considered (see e.g. [22]).…”

Section: Neglected Many-electron Effects In Light Moleculesmentioning

confidence: 99%

“…When relation (16) is used instead of (15), one obtains an alternative relativistic enhancement factor, which is expected to be more accurate for atoms with a high Z:…”

Section: B Scaling-relations Of P T -Odd Propertiesmentioning

confidence: 99%

Systematic study of relativistic and chemical enhancements of P,T -odd effects in polar diatomic radicals

et al. 2019

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Polar diatomic molecules that have, or are expected to have a 2 Σ 1/2 -ground state are studied systematically with respect to simultaneous violation of parity P and time-reversal T with numerical methods and analytical models. Enhancements of P, T -violating effects due to an electric dipole moment of the electron (eEDM) and P, T -odd scalar-pseudoscalar nucleon-electron current interactions are analyzed by comparing trends within columns and rows of the periodic table of the elements. For this purpose electronic structure parameters are calculated numerically within a quasi-relativistic zeroth order regular approximation (ZORA) approach in the framework of complex generalized Hartree-Fock (cGHF) or Kohn-Sham (cGKS). Scaling relations known from analytic relativistic atomic structure theory are compared to these numerical results. Based on this analysis, problems of commonly used relativistic enhancement factors are discussed. Furthermore the ratio between both P, T -odd electronic structure parameters mentioned above is analyzed for various groups of the periodic table. From this analysis an analytic measure for the disentanglement of the two P, T -odd electronic structure parameters with multiple experiments in dependence of electronic structure enhancement factors is derived. arXiv:1805.05494v2 [physics.chem-ph]

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Parity violation

Berger

Stohner

2019

WIREs Comput Mol Sci

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Violation of (space) parity in atomic physics, molecular physics and chemistry is briefly reviewed. The review is structured by frequently asked questions related to the concept of space parity, its violation and the consequences thereof in physics, chemistry and biology. This article is categorized under: Theoretical and Physical Chemistry > Spectroscopy Structure and Mechanism > Molecular Structures Theoretical and Physical Chemistry > Thermochemistry K E Y W O R D S chirality, electroweak quantum chemistry, fundamental symmetries, parity violation, periodic system of fundamental particles, relativistic quantum chemistry 1 | WHAT IS (SPACE) PARITY?In mathematics, the concept of even and odd parity is related to integer numbers and their behavior under division by the number two. Those integers which can be divided by two without remainder are called even, those that are divided by two with remainder one are called odd. Consequently, one can speak of a given integer to possess either even parity or odd parity (see also Reference 1). In quantum mechanics, instead, the term parity is used for the transformation properties of states and operators with respect to discrete symmetry operations such as space inversion, time reversal or charge conjugation. Space inversion (in conventional three-dimensional space) implies reflection of spatial coordinates of all particles at the origin, time reversal implies reversal of all particle momenta and charge conjugation implies change from particles to their anti-particles and vice versa. States that remain unaltered under application of such a discrete symmetry operation are called space parity even (Peven) or charge parity even (C-even), respectively, those which change sign under application of these discrete symmetry operations are called space parity odd (P-odd) or charge parity odd (C-odd). Time reversal is special in this regard as the corresponding operator describing time reversal is an antiunitary operator which does not have eigenvalues. In contrast to states, operators can be classified as being time parity even (T-even) or time parity odd (T-odd) (see Reference 2 for a more detailed discussion of time-reversal symmetry). When no additional classification is given, the word parity conventionally refers to space parity, and we will use that convention also within this review.An arbitrary quantum state does not necessarily have to possess well-defined parity (P-even or P-odd), but in linear quantum mechanics instead, such a quantum state can be written as a superposition of states with well-defined parity.Elementary particles as quanta of fields are usually described with the help of so-called intrinsic parities (see e.g., Reference 3). One characterizes these fields for instance as scalar fields and vector fields or pseudo-scalar fields and pseudo-scalar fields and vector fields, depending on their behavior with respect to space inversion. Scalar fields and pseudo-vector fields remain

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Zeroth order regular approximation approach to electric dipole moment interactions of the electron

Cited by 27 publications

References 70 publications

Toolbox approach for quasi-relativistic calculation of molecular properties for precision tests of fundamental physics

Toolbox approach for quasi-relativistic calculation of molecular properties for precision tests of fundamental physics

Systematic study of relativistic and chemical enhancements of P,T -odd effects in polar diatomic radicals

Parity violation

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