相关论文: A quantum informational approach for dissecting ch…

Transmission electron microscopes (TEMs) enable atomic-scale imaging and characterisation, driving advances across fields from materials science to biology. Quantum correlations, specifically entanglement, may provide a basis for novel…

We propose a series of dissipation-assisted entanglement generation protocols that can be implemented on a trapped-ion quantum simulator. Our approach builds on the single-site molecular electron transfer (ET) model recently realized in the…

This chapter discusses contemporary quantum chemical methods and provides general insights into modern electronic structure theory with a focus on heavy-element-containing compounds. We first give a short overview of relativistic…

Quantum tunneling events occurring through biochemical bonds are capable to generate quantum correlations between bonded systems, which in turn makes the conventional second law of thermodynamics approach insufficient to investigate these…

Based on quantum reactive-scattering theory, we propose a method for studying the electronic nonadiabaticity in collision processes involving electron-ion rearrangements. We investigate the state-to-state transition probability for…

The robust approach for real-time analysis of the scanning transmission electron microscopy (STEM) data streams, based on the ensemble learning and iterative training (ELIT) of deep convolutional neural networks, is implemented on an…

Optical and microwave double resonance techniques are used to obtain the excited state structure of single nitrogen-vacancy centers in diamond. The excited state is an orbital doublet and it is shown that it can be split and associated…

Machine learning is ideally suited for the pattern detection in large uniform datasets, but consistent experimental datasets on catalyst studies are often small. Here we demonstrate how a combination of machine learning and first-principles…

We define and analyse the concept of entanglement production during the evolution of a general quantum mechanical dissipative system. While it is important to minimise entropy production in order to achieve thermodynamical efficiency,…

We have performed first-principles molecular-dynamics simulations based on density-functional theory to study the thermophysical properties of ethane under extreme conditions. We present new results for the equation of state of fluid ethane…

Quantum entanglement is a concept commonly used with reference to the existence of certain correlations in quantum systems that have no classical interpretation. It is a useful resource to enhance the mutual information of memory channels…

We discuss the steady-state electronic transport in solid-state and molecular devices in the quantum regime. The decimation technique allows a comprehensive description of the electronic structure. Such a method is used, in conjunction with…

Transition metal complexes for photochemical applications often feature a high density of electron-vibrational states characterized by nonadiabatic and spin-orbit couplings. Overall, the dynamics after photoexcitation is shaped by rapid…

Characterizing entanglement is central for quantum information science. Special observables which indicate entanglement, so-called entanglement witnesses, are a widely used tool for this task. The construction of these witnesses typically…

We present a review of recent research on quantum entanglement, with special emphasis on entanglement between single atoms, processing of an encoded entanglement and its temporary evolution. Analysis based on the density matrix formalism…

In this article we present a generalization of the electron localization function (ELF) that can be used to analyze time-dependent processes. The time-dependent ELF allows the time-resolved observation of the formation, the modulation, and…

Quantum entanglement is a captivating phenomenon in quantum physics, characterized by intricate and non-classical correlations between particles. This phenomenon plays a crucial role in quantum computing and measurement processes. In this…

The transport approach is a useful tool to study dynamics of non-equilibrium systems. For heavy-ion collisions at intermediate energies, where both the smooth nucleon potential and the hard-core nucleon-nucleon collision are important, the…

A comprehensive understanding of the electrode-electrolyte interface in energy conversion systems remains challenging due to the complex and multifaceted nature of interfacial processes. This complexity hinders the development of more…

Chemical reactions involve the movement of charges, and this work presents a mathematical model for describing chemical reactions in electrolytes. The model is developed using an energy variational method that aligns with classical…