Spatial degeneracy of electronic states closely connects spin-orbit coupling and vibronic coupling, which together determine properties of materials, especially heavy element compounds. Accurate description of those materials entails accurate mathematical formulas for spin-orbit vibronic Hamiltonians. For the first time ever, we in this work derive the Hamiltonian formalism to describe all spin-orbit Jahn-Teller and pseudo-Jahn-Teller vibronic problems in all axial symmetries. The conventional one-electron approximation of spin-orbit coupling, which was the foundation of all previous studies in this field, is not involved in the present work. Actually, the present formalism is applicable to all time-reversal symmetric hermitian Hamiltonian that has a Rank-1 dependence on the spin operator, without any restriction on the type and the number of term symbols and vibrational modes.
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Philos Trans A Math Phys Eng Sci
December 2024
School of Physics, Engineering and Technology, University of York, England, YO10 5DD, UK.
Multipolar quantum optics deals with the interaction of light with matter as a many-body bound system of charged particles where the coupling to electromagnetic fields is in terms of the multipolar electric polarization and magnetization. We describe two transformations applied to the conventional non-relativistic formalism, namely a gauge transformation applied directly to the fields at the Lagrangian stage and a unitary transformation applied to the old Hamiltonian. We show how such transformations lead to the same Power-Zienau-Woolley (PZW) formulation of the quantum electrodynamics (QED) of an overall electrically neutral many-body bound system of charges, including the internal motion as well as the gross dynamics of the centre of mass.
View Article and Find Full Text PDFPhys Rev Lett
November 2024
Max Planck Institute for Gravitational Physics (Albert Einstein Institute), Am Mühlenberg 1, 14476 Potsdam, Germany.
Chaos
December 2024
Department of Mathematical Sciences, Seoul National University, Seoul 08826, Republic of Korea.
We propose two thermodynamically consistent inertial spin models generalizing the inertial spin model for the ensemble of mechanical particles with spin. For the collective dynamics modeling consistent with an entropy principle, we use two modeling ideas based on Hamiltonian formulation and flocking formalism for the coupling of the inertial spin model and temperatures introduced by Ha and Ruggeri [Arch. Ration.
View Article and Find Full Text PDFJ Am Chem Soc
December 2024
Key Laboratory for the Physics and Chemistry of Nanodevices, School of Electronics, Peking University, Beijing 100871, China.
As silicon-based integrated circuits continue to shrink, their molecular characteristics become more pronounced. However, the structure-property relationship of silicon-based molecular junctions remains to be elucidated. Here, an intuitive explanation of the effects of backbone dihedral angles on transport properties in permethylated oligosilanes is presented employing the Ladder C model Hamiltonian combined with nonequilibrium Green's function formalism.
View Article and Find Full Text PDFJ Chem Theory Comput
November 2024
Department of Physics and Astronomy, University of Denver, Denver, Colorado 80210, United States.
Intrinsically disordered proteins and regions (IDPs) are involved in vital biological processes. To understand the IDP function, often controlled by conformation, we need to find the link between sequence and conformation. We decode this link by integrating theory, simulation, and machine learning (ML) where sequence-dependent electrostatics is modeled analytically while nonelectrostatic interaction is extracted from simulations for many sequences and subsequently trained using ML.
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