Related papers: Spin-unrestricted self-energy embedding theory

We construct a novel scattering theory to investigate magnetoelectrically induced spin polarizations. Local spin polarizations generated by electric currents passing through a spin-orbit coupled mesoscopic system are measured by an external…

Quantum embedding methods have become a powerful tool to overcome deficiencies of traditional quantum modelling in materials science. However, while these are systematically improvable in principle, in practice it is rarely possible to…

Recent successes in word embedding and document embedding have motivated researchers to explore similar representations for networks and to use such representations for tasks such as edge prediction, node label prediction, and community…

Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…

We construct a spin-drift-diffusion model to describe spin-polarized electron transport in zincblende semiconductors in the presence of magnetic fields, electric fields, and off-diagonal strain. We present predictions of the model for…

Intra-particle entanglement of individual particles such as neutrons could enable another class of scattering probes that are sensitive to entanglement in quantum systems and materials. In this work, we present experimental results…

We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…

Ensemble Density Functional Theory (EDFT) is a generalization of ground-state Density Functional Theory (GS DFT), which is based on an exact formal theory of finite collections of a system's ground and excited states. EDFT in various forms…

The idea of using fragment embedding to circumvent the high computational scaling of accurate electronic structure methods while retaining high accuracy has been a long-standing goal for quantum chemists. Traditional fragment embedding…

We develop a theory for the nonequilibrium coherent transport through a mesoscopic region, based on the nonequilibrium Green function technique. The theory requires the weak coupling between the central mesoscopic region and the multiple…

Ab initio modeling of molecular electronics is nowadays routinely performed by combining the Density Functional Theory (DFT) and Nonequilibrium Green function (NEGF) techniques. This method has its roots in the current formula given by Meir…

Clustered quantum materials provide a new platform for the experimental study of many-body entanglement. Here we address a simple model of a single-molecule nano-magnet featuring N interacting spins in a transverse field. The field can…

The excitation of the spin degrees of freedom of an adsorbed atom by tunneling electrons is computed using a strong coupling theory. The excitation process is shown to be a sudden switch between the initial state determined by the…

This thesis presents studies performed on open quantum systems, that is, quantum systems interacting with their surrounding environment. Such systems are important not only in understanding the quantum-to-classical transition but also for…

If a magnetic polarization excess is locally injected in a crystal of interacting spins, this "excitation" would spread as consequence of spin-spin interactions. Such an apparently irreversible process is known as spin diffusion and it can…

The Green's function method has applications in several fields in Physics, from classical differential equations to quantum many-body problems. In the quantum context, Green's functions are correlation functions, from which it is possible…

We propose two new strategies to construct a family of non-integrable spin chains with exactly solvable subspace based on the idea of quasiparticle excitations from the matrix product vacuum state. The first one allows the boundary…

Condensed matter physics plays a crucial role in modern scientific research and technological advancements, providing insights into the behavior of materials and their fundamental properties. Understanding complex phenomena and systems in…

We theoretically investigate the spin-orbit interaction of electrons confined in the outer regions of square core-shell nanowires. The polygonal cross section leads to the accumulation of low-energy electrons in the corners and the…

The prominence of density functional theory (DFT) in the field of electronic structure computation stems from its ability to usefully balance accuracy and computational effort. At the base of this ability is a functional of the electron…