相关论文: Non-perturbative Many-Body Treatment of Molecular …

The synthesis of molecular magnets has undergone rapid progress in recent years. Each of the identical molecular units can contain as few as two and up to several dozens of paramagnetic ions (spins). Although these materials appear as…

We incorporate explicit, non-perturbative treatment of spin-orbit coupling into ab initio auxiliary-field quantum Monte Carlo (AFQMC) calculations. The approach allows a general computational framework for molecular and bulk systems in…

Nuclear many-body systems, ranging from nuclei to neutron stars, are some of the most interesting physical phenomena in our universe, and Quantum Monte Carlo (QMC) approaches are among the most accurate many-body methods currently available…

Molecular spintronics devices (MSDs) are highly promising candidates for enabling quantum computation and revolutionizing computer logic and memory. An advanced MSD will require the placement of magnetic molecules between the two…

The detailed theoretical understanding of quantum spin dynamics in various molecular magnets is an important step on the roadway to technological applications of these systems. Quantum effects in both ferromagnetic and antiferromagnetic…

Magnetic clusters, i.e., assemblies of a finite number (between two or three and several hundred) of interacting spin centers which are magnetically decoupled from their environment, can be found in many materials ranging from inorganic…

A novel approach to electronic correlations in magnetic crystals which takes into account a dynamical many-body effects is present. In order to to find a frequency dependence of the electron self energy, an effective quantum-impurity…

Spins are prototypical systems with the potential to probe magnetic fields down to the atomic scale limit. Exploiting their quantum nature through appropriate sensing protocols allows to enlarge their applicability to fields not always…

Over the past two decades, several molecules have been explored as possible building blocks of a quantum computer, a device that would provide exponential speedups for a number of problems, including the simulation of large, strongly…

Molecular nanomagnets are compounds characterized by a high-spin magnetic core that is protected by organic ligands. They have recently gained attention as potential quantum information carriers in solid-state quantum computing platforms,…

The ground states of few electrons confined in two vertically coupled quantum rings in the presence of an external magnetic field are studied systematically within the current spin-density functional theory. Electron-electron interactions…

The degrees of freedom that confer to strongly correlated systems their many intriguing properties also render them fairly intractable through typical perturbative treatments. For this reason, the mechanisms responsible for these…

Solving the quantum-mechanical many-body problem requires scalable computational approaches, which are rooted in a good understanding of the physics of correlated electronic systems. Interacting electrons in a magnetic field display a huge…

In this paper we propose an ab initio method to solve quantum many-body problems of molecular dynamics where both the electronic and the nuclear degrees are represented by ensembles of trajectories and guiding waves in physical space. Both…

Quantum computation in molecular magnets is studied by solving the time-dependent Schr\"{o}dinger equation numerically. Following Leuenberger and Loss (Nature (London) 410, 789(2001)), an external oscillating magnetic field is applied to…

In this work we study theoretically the coupling of single molecule magnets (SMMs) to a variety of quantum circuits, including microwave resonators with and without constrictions and flux qubits. The main results of this study is that it is…

Magnetic molecules on surfaces have been widely investigated to reveal delicate interfacial couplings and for potential technological applications. In these endeavors, one prevailing challenge is how to preserve or recover the molecular…

Quantum Monte Carlo (QMC) is an advanced simulation methodology for studies of manybody quantum systems. In this review, we focus on the electronic structure QMC, i.e., methods relevant for systems described by the electron-ion…

The Kondo effect is a prototypical quantum phenomenon arising from the interaction between localized electrons in a magnetic impurity and itinerant electrons in a metallic host. Although it has served as the testing ground for quantum…

The Auxiliary-Field Quantum Monte Carlo (AFQMC) algorithm is a powerful quantum many-body method that can be used successfully as an alternative to standard quantum chemistry approaches to compute the ground state of many body systems, such…