Transferability of the chemical bond-based machine learning model for dipole moment: the GHz to THz dielectric properties of liquid propylene glycol and polypropylene glycol [PDF]
arXivWe conducted a first-principles study of the dielectric properties of liquid propylene glycol (PG) and polypropylene glycol (PPG) using a recently developed chemical bond-based machine learning (ML) model for dipole moments [T. Amano et al. Phys. Rev. B 110, 165159 (2024)].
Tomohito Amano +4 more
arxiv +3 more sources
A chemical bond-based machine learning model for dipole moment: Application to dielectric properties of liquid methanol and ethanol [PDF]
arXivWe introduce a versatile machine-learning scheme for predicting dipole moments of molecular liquids to study dielectric properties. We attribute the center of mass of Wannier functions, called Wannier centers, to each chemical bond and create neural network models that predict the Wannier centers for each chemical bond.
Tomohito Amano +2 more
arxiv +3 more sources
Nonreciprocal magnon excitations by the Dzyaloshinskii-Moriya interaction on the basis of bond magnetic toroidal multipoles [PDF]
Phys. Rev. B 104, 134420 (2021), 2021 The microscopic conditions for the emergence of nonreciprocal magnon excitations in noncentrosymmetric magnets are theoretically investigated. We show that asymmetric magnon excitations appear when a bond magnetic toroidal dipole becomes active, which is defined as a parallel component between the Dzyaloshinskii-Moriya vector and the averaged spin ...
arxiv +1 more source
Field-induced Kitaev multipolar liquid in spin-orbit coupled $d^{2}$ honeycomb Mott insulators [PDF]
Phys. Rev. B 107, L020408 (2023), 2022 The Kitaev model, characterized by bond-dependent Ising spin interactions among spin-orbit entangled dipole moments in Mott insulators, offered a new approach to quantum spin liquids. Motivated by another type of bond-dependent interaction among quadrupole moments in $5d^2$ Mott insulators, we provide a microscopic route to uncover the Kitaev ...
arxiv +1 more source
Is CCSD(T) a proper standard for dipole moment calculations? An analysis considering diverse diatomic species [PDF]
arXiv, 2021 Coupled cluster with single, double, and perturbative triple excitations [CCSD(T)] has been extensively employed as the reference method in benchmarking different quantum chemistry methods. In this work, we test the accuracy of CCSD(T) calculating ground state electric dipole moments at the extrapolated complete basis set (CBS) limit.
arxiv
Symmetry analysis of trimer-based all-dielectric metasurfaces with toroidal dipole modes [PDF]
Journal of Physics D: Applied Physics, Vol. 54, No. 11, 115107
(2021), 2020 Herein, we discuss the conditions for excitation of symmetry-protected toroidal dipole modes in all-dielectric metasurfaces composed of trimer or twin-trimer clusters of dielectric disks. Such metasurfaces permit enhanced light-matter interaction due to spatially confined light in resonant systems with a high-quality factor. To describe characteristics
arxiv +1 more source
Screening and antiscreening in fullerene-like cages:dipole-field amplification with ionic nanocages [PDF]
arXiv, 2022 We investigate from first principles screening effects in endohedral complexes when small molecules, characterized by a finite electronic dipole moment, such as HF, LiF, NaCl, and H$_2$O, are encapsulated into different nanoscale cages. We find that screening effects crucially depend on the nature of the intramolecular bonds of the cage: screening is ...
arxiv
Effect of hydrogen bonding on infrared absorption intensity [PDF]
Chemical Physics 488 & 489 (2017) Page 43, 2016 We consider how the infrared intensity of an O-H stretch in a hydrogen bonded complex varies as the strength of the H-bond varies from weak to strong. We obtain trends for the fundamental and overtone transitions as a function of donor-acceptor distance R, which is a common measure of H-bond strength.
arxiv +1 more source
Origin of spontaneous electric dipoles in homonuclear niobium clusters [PDF]
, 2004 Surprisingly large spontaneous electric dipole moments recently observed in homonuclear niobium clusters below 100 K (Moro el. al. Science 300, 1265 (2003)) are explained using first-principles electronic structure calculations. The calculated moments for Nb(n) (n <= 15) closely follow the experimental data in which large dipole moments are seen for n =
arxiv +1 more source
Non-covalent interactions between molecular dimers (S66) in electric fields [PDF]
arXiv, 2021 We present a systematic study of interaction induced dipole electric properties of all molecular dimers in the S66 set, relying on CCSD(T)-F12b/aug-cc-pVDZ-F12 as reference level of theory. For field strengths up to $\approx$5 GV m$^{-1}$ the interaction induced electric response beyond second order is found to be insignificant.
arxiv