Publication

Relativistic Coupled Cluster Calculations with Variational Quantum Electrodynamics Resolve the Discrepancy between Experiment and Theory Concerning the Electron Affinity and Ionization Potential of Gold

Pasteka, L. F., Eliav, E., Borschevsky, A., Kaldor, U. & Schwerdtfeger, P., 10-Jan-2017, In : Physical Review Letters. 118, 2, 5 p., 023002.

Research output: Contribution to journalArticleAcademicpeer-review

APA

Pasteka, L. F., Eliav, E., Borschevsky, A., Kaldor, U., & Schwerdtfeger, P. (2017). Relativistic Coupled Cluster Calculations with Variational Quantum Electrodynamics Resolve the Discrepancy between Experiment and Theory Concerning the Electron Affinity and Ionization Potential of Gold. Physical Review Letters, 118(2), [023002]. https://doi.org/10.1103/PhysRevLett.118.023002

Author

Pasteka, L. F. ; Eliav, E. ; Borschevsky, A. ; Kaldor, U. ; Schwerdtfeger, P. / Relativistic Coupled Cluster Calculations with Variational Quantum Electrodynamics Resolve the Discrepancy between Experiment and Theory Concerning the Electron Affinity and Ionization Potential of Gold. In: Physical Review Letters. 2017 ; Vol. 118, No. 2.

Harvard

Pasteka, LF, Eliav, E, Borschevsky, A, Kaldor, U & Schwerdtfeger, P 2017, 'Relativistic Coupled Cluster Calculations with Variational Quantum Electrodynamics Resolve the Discrepancy between Experiment and Theory Concerning the Electron Affinity and Ionization Potential of Gold', Physical Review Letters, vol. 118, no. 2, 023002. https://doi.org/10.1103/PhysRevLett.118.023002

Standard

Relativistic Coupled Cluster Calculations with Variational Quantum Electrodynamics Resolve the Discrepancy between Experiment and Theory Concerning the Electron Affinity and Ionization Potential of Gold. / Pasteka, L. F.; Eliav, E.; Borschevsky, A.; Kaldor, U.; Schwerdtfeger, P.

In: Physical Review Letters, Vol. 118, No. 2, 023002, 10.01.2017.

Research output: Contribution to journalArticleAcademicpeer-review

Vancouver

Pasteka LF, Eliav E, Borschevsky A, Kaldor U, Schwerdtfeger P. Relativistic Coupled Cluster Calculations with Variational Quantum Electrodynamics Resolve the Discrepancy between Experiment and Theory Concerning the Electron Affinity and Ionization Potential of Gold. Physical Review Letters. 2017 Jan 10;118(2). 023002. https://doi.org/10.1103/PhysRevLett.118.023002


BibTeX

@article{cf4c829baf2549f8b153f6bc853893b3,
title = "Relativistic Coupled Cluster Calculations with Variational Quantum Electrodynamics Resolve the Discrepancy between Experiment and Theory Concerning the Electron Affinity and Ionization Potential of Gold",
abstract = "The first ionization potential (IP) and electron affinity (EA) of the gold atom have been determined to an unprecedented accuracy using relativistic coupled cluster calculations up to the pentuple excitation level including the Breit and QED contributions. We reach meV accuracy (with respect to the experimental values) by carefully accounting for all individual contributions beyond the standard relativistic coupled cluster approach. Thus, we are able to resolve the long-standing discrepancy between experimental and theoretical IP and EA of gold.",
keywords = "STRONG COULOMB FIELD, VACUUM-POLARIZATION, SELF-ENERGY, NUCLEAR-STRUCTURE, LAMB-SHIFT, ATOMS, AU, CONFIGURATION, SCATTERING, CHEMISTRY",
author = "Pasteka, {L. F.} and E. Eliav and A. Borschevsky and U. Kaldor and P. Schwerdtfeger",
year = "2017",
month = "1",
day = "10",
doi = "10.1103/PhysRevLett.118.023002",
language = "English",
volume = "118",
journal = "Physical Review Letters",
issn = "0031-9007",
publisher = "AMER PHYSICAL SOC",
number = "2",

}

RIS

TY - JOUR

T1 - Relativistic Coupled Cluster Calculations with Variational Quantum Electrodynamics Resolve the Discrepancy between Experiment and Theory Concerning the Electron Affinity and Ionization Potential of Gold

AU - Pasteka, L. F.

AU - Eliav, E.

AU - Borschevsky, A.

AU - Kaldor, U.

AU - Schwerdtfeger, P.

PY - 2017/1/10

Y1 - 2017/1/10

N2 - The first ionization potential (IP) and electron affinity (EA) of the gold atom have been determined to an unprecedented accuracy using relativistic coupled cluster calculations up to the pentuple excitation level including the Breit and QED contributions. We reach meV accuracy (with respect to the experimental values) by carefully accounting for all individual contributions beyond the standard relativistic coupled cluster approach. Thus, we are able to resolve the long-standing discrepancy between experimental and theoretical IP and EA of gold.

AB - The first ionization potential (IP) and electron affinity (EA) of the gold atom have been determined to an unprecedented accuracy using relativistic coupled cluster calculations up to the pentuple excitation level including the Breit and QED contributions. We reach meV accuracy (with respect to the experimental values) by carefully accounting for all individual contributions beyond the standard relativistic coupled cluster approach. Thus, we are able to resolve the long-standing discrepancy between experimental and theoretical IP and EA of gold.

KW - STRONG COULOMB FIELD

KW - VACUUM-POLARIZATION

KW - SELF-ENERGY

KW - NUCLEAR-STRUCTURE

KW - LAMB-SHIFT

KW - ATOMS

KW - AU

KW - CONFIGURATION

KW - SCATTERING

KW - CHEMISTRY

U2 - 10.1103/PhysRevLett.118.023002

DO - 10.1103/PhysRevLett.118.023002

M3 - Article

VL - 118

JO - Physical Review Letters

JF - Physical Review Letters

SN - 0031-9007

IS - 2

M1 - 023002

ER -

ID: 97113791