arXiv subjects

Timo Fleig

Publications and source records attributed to Timo Fleig.

21 records · Page 2Linked to original sources

arXiv2015

TaN, a molecular system for probing ${\cal{P,T}}$-violating hadron physics

All-electron configuration interaction theory in the framework of the Dirac-Coulomb Hamiltonian has been applied to the TaN molecule, a promising candidate in the search for Beyond-Standard-Model physics in both the hadron and the lepton sector of matter. We obtain in the first excited {$^3Δ_1$} state a ${\cal{P,T}}$-odd effective electric field of $36.0 \left[\frac{\rm GV}{\rm cm}\right]$, a scalar-pseudoscalar ${\cal{P,T}}$-odd interaction constant of $32.8$ [kHz], and a nuclear magnetic-quadrupole moment interaction constant of $0.74$ [$\frac{10^{33} {\text{Hz}}}{e\, {\text{cm}}^2}$]. The latter interaction constant has been obtained with a new approach which we describe in detail. Using the same highly correlated all-electron wavefunctions with up to $2.5$ billion expansion terms, we obtain a parallel magnetic hyperfine interaction constant of $-2954$ [MHz] for the $\rm {^{181}{T}a}$ nucleus, a very large molecule-frame electric dipole moment of $-4.91$ [Debye], and spectroscopic constants for the four lowest-lying electronic states of the molecule.

physics.atom-ph↗

arXiv2014

Electron Electric Dipole Moment and Hyperfine Interaction Constants for ThO

A recently implemented relativistic four-component configuration interaction approach to study ${\cal{P}}$- and ${\cal{T}}$-odd interaction constants in atoms and molecules is employed to determine the electron electric dipole moment effective electric field in the $Ω=1$ first excited state of the ThO molecule. We obtain a value of $E_{\text{eff}} = 75.6 \left[\frac{\rm GV}{\rm cm}\right]$ with an estimated error bar of $3\%$ and $10\%$ smaller than a previously reported result [arXiv:1308.0414 [physics.atom-ph]]. Using the same wavefunction model we obtain an excitation energy of $T_v^{Ω=1} = 5329$ [\cm], in accord with the experimental value within $2\%$. In addition, we report the implementation of the magnetic hyperfine interaction constant $A_{||}$ as an expectation value, resulting in $A_{||} = -1335$ [MHz] for the $Ω=1$ state in ThO. The smaller effective electric field increases the previously measured upper bound to the electron electric dipole moment interaction constant [arXiv:1310.7534v2 [physics.atom-ph]] and thus mildly mitigates constraints to possible extensions of the Standard Model of particle physics.

physics.atom-ph↗

arXiv2012

Relativistic quantum chemistry on quantum computers

Last years witnessed a remarkable interest in application of quantum computing for solving problems in quantum chemistry more efficiently than classical computers allow. Very recently, even first proof-of-principle experimental realizations have been reported. However, so far only the non-relativistic regime (i.e. Schroedinger equation) has been explored, while it is well known that relativistic effects can be very important in chemistry. In this letter we present the first quantum algorithm for relativistic computations of molecular energies. We show how to efficiently solve the eigenproblem of the Dirac-Coulomb Hamiltonian on a quantum computer and demonstrate the functionality of the proposed procedure by numerical simulations of computations of the spin-orbit splitting in the SbH molecule. Finally, we propose quantum circuits with 3 qubits and 9 or 10 CNOTs, which implement a proof-of-principle relativistic quantum chemical calculation for this molecule and might be suitable for an experimental realization.

quant-ph↗