366 citations · 509 across the 18 of their papers we have counts for
18 papers
Vibrational infrared and Raman spectra of the methanol molecule with equivariant neural-network property surfaces
Ayaki Sunaga, Albert P. Bartók, Edit Mátyus
Electric dipole and polarizability surfaces are developed for the methanol (CHOH) molecule using ab initio electronic structure data, computed at the CCSD/aug-cc-pVTZ level of…
Excluding Hypothetical Light Boson Interpretation of Yb King Plot Nonlinearity with the Isotope Shift Measurement
Taiki Ishiyama, Koki Ono, Reiji Asano +6
We present precision spectroscopy and isotope shift measurement of the clock transition in neutral ytterbium () atoms. By revealing a…
Rotational Splittings in Diatomic Molecules of Interest to Searches for New Physics
Ayaki Sunaga, Timo Fleig
Diatomic molecules with an energetically low-lying state are attractive platforms to detect new physics beyond the Standard Model, such as parity- and time-reversal violat…
Exact quantum dynamics of methanol: full-dimensional ab initio potential energy surface of spectroscopic quality and variational vibrational states
Ayaki Sunaga, Tibor Győri, Gábor Czakó +1
The methanol molecule is a sensitive probe of astrochemistry, astrophysics, and fundamental physics. The first-principles elucidation and prediction of its rotation-torsional-vibra…
Orders-of-magnitude improvement in precision spectroscopy of an inner-shell orbital clock transition in neutral ytterbium
Taiki Ishiyama, Koki Ono, Hokuto Kawase +6
An inner-shell orbital clock transition in neutral ytterbium atoms has attracted much attention as a new optical frequency standard a…
Theoretical determination of the ionization potentials of ScF, YF, LaF and AcF
Aleksandra A. Kyuberis, Lukas F. Pasteka, Ephraim Eliav +4
We present a comprehensive theoretical study of the ionization potentials of the MF (M = Sc, Y, La, Ac) molecules using the state-of-the-art relativistic coupled cluster approach w…
Strong parity-violation effects induced by large-amplitude motions: A quantum-dynamics study of substituted chiral methanols
Ayaki Sunaga
An enhanced mechanism is proposed for the large-amplitude-motion-induced parity-violating frequency by integrating the exact quantum dynamics method with the relativistic electroni…
Hyperfine rovibrational states of H in a weak external magnetic field
Gustavo Avila, Ayaki Sunaga, Stanislav Komorovsky +1
Rovibrational energies, wave functions, and Raman transition moments are reported for the lowest-energy states of the H molecular ion including the magnetic couplings of the…
Variational Vibrational States of Methanol (12D)
Ayaki Sunaga, Gustavo Avila, Edit Matyus
Full-dimensional (12D) vibrational states of the methanol molecule (CHOH) have been computed using the GENIUSH-Smolyak approach and the potential energy surface from Qu and Bow…
Measuring the nuclear magnetic quadrupole moment of optically trapped ytterbium atoms in the metastable state
Ayaki Sunaga, Yuiki Takahashi, Amar Vutha +1
We propose a scheme to measure a nuclear magnetic quadrupole moment (MQM), a CP-violating electromagnetic moment that appears in the nuclear sector, using the long-lived me…
Accurate theoretical determination of the ionization potentials of CaF, SrF, and BaF
A. A. Kyuberis, L. F. Pasteka, E. Eliav +6
We present a comprehensive theoretical study of the ionization potentials of the MF (M= Ca, Sr, Ba) molecules using the state-of-the-art relativistic coupled cluster approach with…
Observation of an Inner-Shell Orbital Clock Transition in Neutral Ytterbium Atoms
Taiki Ishiyama, Koki Ono, Tetsushi Takano +2
We observe a weakly allowed optical transition of atomic ytterbium from the ground state to the metastable state for all five bosonic and two fermionic iso…
Enhancement of parity-violating energy difference of CHFClBr, CHFClI, and CHFBrI by breaking the cancellation among valence orbital contributions
Naoya Kuroda, Ayaki Sunaga, Masato Senami
The enhancement of the parity-violating energy difference (PVED) by electronic excitation is studied for H ( O, S, Se, Te), CHFClBr, CHFClI, and CHFBrI. To clarify the…
4-component relativistic Hamiltonian with effective QED potentials for molecular calculations
Ayaki Sunaga, Maen Salman, Trond Saue
We report the implementation of effective QED potentials for all-electron 4-component relativistic molecular calculations using the DIRAC code. The potentials are also available fo…
Spectroscopic and Electric Properties of the TaO Molecule Ion for the Search of New Physics: A Platform for Identification and State Control
Ayaki Sunaga, Timo Fleig
The TaO cation is an attractive molecular species to search for parity- and time-reversal-violating interactions, in particular of hadronic origin. For the spectroscopic detect…
Enhancement of parity-violating energy difference of HX molecules by electronic excitation
Naoya Kuroda, Takumi Oho, Ayaki Sunaga +1
The parity-violating energy difference (PVED) between two enantiomers of a chiral molecule is caused by the weak interaction. Because of the smallness of the PVED, nonzero PVED is…
Towards highly accurate calculations of parity violation in chiral molecules: relativistic coupled-cluster theory including QED-effects
Ayaki Sunaga, Trond Saue
Parity-violating energies of the X = O, S, Se, Te, Po) molecules are reported, calculated as analytical expectation values at the relativistic coupled-cluster sin…
The DIRAC code for relativistic molecular calculations
Trond Saue, Radovan Bast, Andre Severo Pereira Gomes +24
DIRAC is a freely distributed general-purpose program system for 1-, 2- and 4-component relativistic molecular calculations at the level of Hartree--Fock, Kohn--Sham (including ran…