Related papers: Localised Spin Rotations: A Size-Consistent Approa…
We introduce an electronic structure approach for spin symmetry breaking and restoration from the mean-field level. The spin-projected constrained-unrestricted Hartree-Fock (SPcUHF) method restores the broken spin symmetry inherent in…
We use a method based on metadynamics to locate multiple low-energy Unrestricted Hartree--Fock (UHF) self-consistent-field (SCF) solutions of two model octahedral $d^1$ and $d^2$ transition-metal complexes, $[\mathrm{MF}_6]^{3-} (\mathrm{M}…
Non-orthogonal configuration interaction (NOCI) is a generalization of the standard orthogonal configuration interaction (CI) method and offers a highly flexible framework for describing ground and excited electronic states. However, this…
It has recently been shown that configuration state functions (CSF) with local orbitals can provide a compact reference state for low-spin open-shell electronic structures, such as antiferromagnetic states. However, optimizing a low-spin…
It has recently been shown that the SOiCI approach [J. Phys.: Condens. Matter 34 (2022) 224007], in conjunction with the spin-separated exact two-component relativistic Hamiltonian, can provide very accurate fine structures of systems…
We study several approaches to orbital optimization in selected configuration interaction plus perturbation theory (SCI+PT) methods, and test them on the ground and excited states of three molecules using the semistochastic heatbath…
Traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis (OB). For atoms with complicated shell structures, a large OB is needed to saturate all the…
The elimination of defects from SiC has facilitated its move to the forefront of the optoelectronics and power-electronics industries. Nonetheless, because the electronic states of SiC defects can have sharp optical and spin transitions,…
We study spin relaxation and decoherence caused by electron-lattice and spin-orbit interaction and predict striking effects induced by magnetic fields $B$. For particular values of $B$, destructive interference occurs resulting in ultralong…
Selected configuration interaction (SCI) methods, when complemented with a second-order perturbative correction, provide near full configuration interaction (FCI) quality energies with only a small fraction of the Slater determinants of the…
Carbon based systems are prominent candidates for a solid-state spin-qubit due to weak spin-orbit and hyperfine interactions in combination with a low natural abundance of spin carrying isotopes. We consider the effect of the hyperfine…
Nano engineered spin degree of freedom in carbon system may offer desired exchange coupling with optimum spin orbit interaction which is essential, to construct solid state qubits, for fault tolerant quantum computation. The purpose of this…
We consider here the problem of a "central spin", with spin quantum number $S \gg 1$, interacting with a set of microscopic spins. Interactions between the microscopic spins are ignored. This model describes magnetic grains or magnetic…
The recently developed localized orbital scaling correction (LOSC) method shows the ability to systematically and size-consistently reduce the delocalization error existing in conventional density functional approximations (DFAs). Applying…
Crystal defects can confine isolated electronic spins and are promising candidates for solid-state quantum information. Alongside research focusing on nitrogen vacancy centers in diamond, an alternative strategy seeks to identify new spin…
A novel spin filtering in two-dimensional electron system with nonuniform spin-orbit interactions (SOI) is theoretically studied. The strength of SOI is modulated perpendicular to the charge current. A spatial gradient of effective magnetic…
Spin fluctuations have a substantial influence on the electron and lattice behaviors in magnetic materials, which, however, is difficult to be tracked properly by prevalent first-principles methods. We propose a versatile self-adaptive…
Shuttling spins with high fidelity is a key requirement to scale up semiconducting quantum computers, enabling qubit entanglement over large distances and favoring the integration of control electronics on-chip. To decouple the spin from…
The paper presents a new approach to the determination of standard spin-orbit coupling parameters, such as the SOC constant a_SO and the Lande parameter g, by using peculiarities of UHF results for open-shell systems. The approach is…
We report the observation of tunable spin-orbit coupling (SOC) for ultracold $^{87}$Rb atoms in hyperfine spin-1 states. Different from most earlier experiments where atomic SOC of pseudo-spin-1/2 are synthesized with Raman coupling lasers,…