相关论文: Localised Spin Rotations: A Size-Consistent Approa…

The Configuration Interaction (CI) method using orbitals centered on the nucleus has recently been applied to calculate the interactions of positrons interacting with atoms. Computational investigations of the convergence properties of…

The mutual compatibility of the dynamical equations and constraints describing a massive particle of arbitrary spin, though essential for consistency, is generically lost in the presence of interactions. The conventional Lagrangian approach…

The symmetrized contribution of E-type spin-rotation interaction to conversion between spin modifications of E- and A_1-types in molecules with C_{3v}-symmetry is considered. Using the high-J descending of collisional broadening for…

We consider here the problem of a "giant spin", with spin quantum number S>>1, interacting with a set of microscopic spins. Interactions between the microscopic spins are ignored. This model describes the low-energy properties of magnetic…

The usual models for electrical spin manipulation in semiconductor quantum dots assume that the confinement potential is separable in the three spatial dimensions and that the AC drive field is homogeneous. However, the electric field…

Natural orbital functional (NOF) theory offers a promising approach for studying strongly correlated systems at an affordable computational cost, with an accuracy comparable to highly demanding wavefunction-based methods. However, its…

Carbon nanoribbon or nanographene qubit arrays can facilitate quantum-to-quantum transduction between light, charge, and spin, making them an excellent testbed for fundamental science in quantum coherent systems and for the construction of…

The theoretical aspects of spin-rotation coupling are presented. The approach is based on the general covariance principle. It is shown that the gyrogravitational ratio of the bare spin-1/2 and the spin-1 particles is equal unity. That is…

Recent work on approximating ground states of Heisenberg spin clusters by projected Hartree-Fock theory (PHF) is extended to a cluster-based ansatz (cPHF). Whereas PHF variationally optimizes a site-spin product state for the restoration of…

The spin-orbit coupling (SOC) in semiconductors is strongly influenced by structural asymmetries, as prominently observed in bulk crystal structures that lack inversion symmetry. Here, we study an additional effect on the SOC: the asymmetry…

We study Si:P donor electron spin decoherence due to anisotropic hyperfine (AHF) interaction with the surrounding nuclear spin bath. In particular, we clarify the electron spin echo envelope modulation (ESEEM) in the Si:P system and the…

The localized active space self consistent field (LASSCF) method factorizes a complete active space (CAS) wave function into an antisymmetrized product of localized active space wave function fragments. Correlation between fragments is then…

Spin-orbit coupling (SOC) can provide essential tools to manipulate electron spins in two-dimensional materials like graphene, which is of great interest for both fundamental physics and spintronics application. In this paper, we report the…

Building upon the worldline effective field theory (EFT) formalism for spinning bodies developed for the Post-Newtonian regime, we generalize the EFT approach to Post-Minkowskian (PM) dynamics to include rotational degrees of freedom in a…

We present a self consistent field approach (SCF) within the Adaptive Derivative-Assembled Problem-Tailored Ansatz Variational Quantum Eigensolver (ADAPT-VQE) framework for efficient quantum simulations of chemical systems on near-term…

Algebraic diagrammatic construction (ADC) theory is a computationally efficient and accurate approach for simulating electronic excitations in chemical systems. However, for the simulations of excited states in molecules with unpaired…

We present a generalized extension of the recently developed electron/hole-transfer Dynamically-weighted State-Averaged Constrained CASSCF (eDSC/hDSC) method to model charge transfer in the presence of spin-orbit coupling (SOC) for systems…

Controlling the spin transport at the single-molecule level, especially without the use of ferromagnetic contacts, becomes a focus of research in spintronics. Inspired by the progress on atomic-level molecular synthesis, through…

We introduce various exchange interactions in a model Hamiltonian for Ce$^{3+}$ ions in cubic symmetry with three configurations ($f^0$,$f^1$,$f^2$). With the impurity pseudo spin $S_I=1/2$, our Hamiltonian includes: (i) One-channel…

The full design of relevant systems for quantum applications, ranging from quantum simulation to sensing, is presented using a combination of atomistic methods. A prototypical system features a two-dimensional ordered distribution of spins…