相关论文: Measuring Multi-Configurational Character by Orbit…

The structural tunability and compositional diversity of multicomponent perovskite oxides have enabled their various applications, including catalysis and electronics. The cation ordering in these oxides, ranging from disordered (i.e.,…

Quantum Monte Carlo approaches based on the stochastic sampling of the determinant space have evolved to be powerful methods to compute the electronic states of molecules. These methods not only calculate the correlation energy at an…

We formulate an entanglement criterion using Peres-Horodecki positive partial transpose operations combined with the Schr\"odinger-Robertson uncertainty relation. We show that any pure entangled bipartite and tripartite state can be…

Multipartite entanglement plays an essential role in both quantum information science and many-body physics. Due to the exponentially large dimension and complex geometric structure of the state space, the detection of entanglement in…

Selective configuration interaction methods approximate correlated molecular ground- and excited states by considering only the most relevant Slater determinants in the expansion. While a recently proposed neural-network-assisted approach…

A complete discrete set of spherical single-particle wave functions for studies of weakly-bound many-body systems is proposed. The new basis is obtained by means of a local-scale point transformation of the spherical harmonic oscillator…

We present two methods of calculating the spatial entanglement of an interacting electron system within the framework of density-functional theory. These methods are tested on the model system of Hooke's atom for which the spatial…

The accuracy of reaction energy profiles calculated with multi-configurational electronic structure methods and corrected by multi-reference perturbation theory depends crucially on consistent active orbital spaces selected along the…

The intersection of Quantum Chemistry and Quantum Computing has led to significant advancements in understanding the potential of using quantum devices for the efficient calculation of molecular energies. Simultaneously, this intersection…

Quantum entanglement is at the heart of many tasks in quantum information. Apart from simple cases (low dimensions, few particles, pure states), however, the mathematical structure of entanglement is not yet fully understood. This tutorial…

We study genuine tripartite entanglement and multipartite entanglement in arbitrary $n$-partite quantum systems based on complete orthogonal basis (COB). While the usual Bloch representation of a density matrix uses three types of…

Measurement of entanglement remains an important problem for quantum information. We present the design and simulation of an experimental method for entanglement estimation for a general multiqubit state. The system can be in a pure or a…

We examine the orbital-selective Mott transition in the non-hybridized two-band Hubbard model using the dynamical mean-field theory. We find that the orbital-selective Mott transition could be quantitatively depicted by the {local two-qubit…

Hund's rule coupling ($\textit{J}$) has attracted much attention recently for its role in the description of the novel quantum phases of multi orbital materials. Depending on the orbital occupancy, $\textit{J}$ can lead to various…

Complex forms of quantum entanglement can arise in two qualitatively different ways; either between many qubits or between two particles with higher-than-qubit dimension. While the many-qubit frontier and the high-dimension frontier both…

This thesis focuses on the experimental creation and detection of a variety of quantum correlations using nuclear magnetic resonance hardware. Quantum entanglement, being most common and counter-intuitive, is one of the main type considered…

Entanglement is an important resource that allows quantum technologies to go beyond the classically possible. There are many ways quantum systems can be entangled, ranging from the archetypal two-qubit case to more exotic scenarios of…

Entanglement is the key feature of many-body quantum systems, and the development of new tools to probe it in the laboratory is an outstanding challenge. Measuring the entropy of different partitions of a quantum system provides a way to…

Entangled measurement is a crucial tool in quantum technology. We propose a new entanglement measure of multi-mode detection, which estimates the amount of entanglement that can be created in a measurement. To illustrate the proposed…

Simulating entangled atoms is a prerequisite to modeling quantum materials and remains an outstanding challenge for theory. I introduce a correlated wavefunction approach capable of simulating large entangled systems, and demonstrate its…