相关论文: Single-site orthogonalization for first-principles…

Previous studies have demonstrated spin-orbit torque (SOT) switching of Mn3Sn where the spin polarization lies in the kagome plane (configuration I). However, the critical current density ($ J_{crit}$) is unrealistically large ($…

Recent experimental efforts have led to considerable interest in donor-based localized electron spins in Si as viable qubits for a scalable silicon quantum computer. With the use of isotopically purified $^{28}$Si and the realization of…

In the paper, we propose a higher-order geometry-preserving numerical method for stochastic differential equations (SDEs) evolving on the Lie groups SO(n) and SE(n). Most existing Lie group integrators rely on Magnus expansion of the…

The use of electric fields applied across magnetic heterojunctions that lack spatial inversion symmetry has been previously proposed as a non-magnetic mean of controlling localized magnetic moments through spin-orbit torques (SOT). The…

In our recent work, we have examined various fermion to qubit mappings in the context of quantum simulation including the original Bravyi-Kitaev Superfast encoding (OSE) as well as a generalized version (GSE). We return to OSE and compare…

We studied the exchange coupling and decoupling occurring in a nanocomposite spin system based on a 3D Heisenberg model by means of Monte Carlo numerical computation simulation. Different from conventional micromagnetism approach which…

The central problem in electronic structure theory is the computation of the eigenvalues of the electronic Hamiltonian -- an unbounded, self-adjoint operator acting on a Hilbert space of antisymmetric functions. Coupled cluster (CC)…

We propose a Monte Carlo based method for simulating the open system dynamics of multiple exchange-only (EO) qubits. In the EO encoding, the total spin projection quantum number along the $z$-axis of the three constituent spins remains…

Synthetic spin-orbit coupling (SOC) in controlled quantum systems such as cold atoms or trapped ions has been of great interest. Here we show, both theoretically and computationally, a simplest realization of SOC using two-level cold atoms…

We investigate the effect of the experimentally observed Jahn-Teller distortion of the oxygen octahedra in LaTiO3 on the magnetic exchange. We present a localized model for the effective hopping between nearest-neighbor Ti ions and the…

Zeroth-order (ZO) optimization provides a gradient-free alternative to first-order (FO) methods by estimating gradients via finite differences of function evaluations, and has recently emerged as a memory-efficient paradigm for fine-tuning…

The $t\!\!-\!\!J$ Hamiltonian is one of the cornerstones in the theoretical study of strongly correlated copper-oxide based materials. Using the density matrix renormalization group method we calculate the phase diagram of the…

Accurate state of charge (SOC) estimation is critical for ensuring the safety, reliability, and efficiency of lithium-ion batteries in electric vehicles and energy storage systems. Electrochemical models provide high fidelity for SOC…

The applicability of a broken symmetry version of the $G_0W_0$ approximation to the calculation of isotropic exchange coupling constants has been studied. Using a simple H--He--H model system the results show a significant and consistent…

We present a method for measuring single spins embedded in a solid by probing two electron systems with a single electron transistor (SET). Restrictions imposed by the Pauli Principle on allowed two electron states mean that the spin state…

For many-body methods such as MCSCF and CASSCF, in which the number of one-electron orbitals are optimized and independent of basis set used, there are no problems with using plane-wave basis sets. However, for methods currently used in…

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…

This paper investigates the quantitative homogenization of first-order ODEs. For single-scale scalar ODEs, we obtain a sharp $O(\varepsilon)$ convergence rate and characterize the effective constant. In the multi-scale setting, our results…

The Holstein-Primakoff mapping for pairs of bosons is extended in order to accommodate single boson mapping. The proposed extension allows a variety of applications and especially puts the formalism at finite temperature on firm grounds.…

We examine the role of self-interaction errors (SIE) removal on the evaluation of magnetic exchange coupling constants. In particular we analyze the effect of scaling down the self-interaction-correction (SIC) for three {\em non-empirical}…