Related papers: A quantum informational approach for dissecting ch…
Quantum entanglement offers a unique perspective into the underlying structure of strongly-correlated systems such as atomic nuclei. In this paper, we use quantum information tools to analyze the structure of light and medium-mass…
We present a formulation of quantum molecular dynamics that includes electron correlation effects via the Gutzwiller method. Our new scheme enables the study of the dynamical behavior of atoms and molecules with strong electron…
This paper reviews some selected approaches to the description of transport properties, mainly electroconductivity, in crystalline and disordered metallic systems. A detailed qualitative theoretical formulation of the electron transport…
Entanglement is nowadays considered as a key quantity for the understanding of correlations, transport properties, and phase transitions in composite quantum systems, and thus receives interest beyond the engineered applications in the…
In this paper the nuclear configurational entropy of the energy--energy correlation function is scrutinized, in $e^+e^-$ collisions to hadrons in the back-to-back region, within the QCD perturbative theory. The critical points of the…
Alkali metal dimers attached to the surface of helium nanodroplets are found to be efficiently doubly ionized by electron transfer-mediated decay (ETMD) when photoionizing the helium droplets. This process is evidenced by detecting in…
Entanglement is a holistic property of multipartite quantum systems, which is accompanied by the establishment of nonclassical correlations between subsystems. Most entanglement mechanisms can be described by a coherent interaction…
Entanglement is a key resource for quantum information technologies ranging from quantum sensing to quantum computing. Conventionally, the entanglement between two coupled qubits is established at the time scale of the inverse of the…
The present letter describes an atomic scale investigation of a chemical reaction for selective hydrogen production. This clean fuel is a sustainable energy source. Because electron transfer is the key to such reactions, accurate methods…
We propose a scheme to achieve nuclear-nuclear indirect interactions mediated by a mechanically driven nitrogen-vacancy (NV) center in diamond. Here we demonstrate two-qubit entangling gates and quantum-state transfer between two carbon…
We propose that spatial density matrices, which are singularly important in the study of quantum entanglement, encode the electronic fluctuations and correlations responsible for covalent bonding. From these density matrices, we develop…
Proton-coupled electron transfers (PCET) are elementary steps in electrocatalysis. However, accurate calculations of PCET rates remain challenging, especially considering nuclear quantum effects (NQEs) under a constant potential condition.…
Energy dissipative processes play a key role in how quantum many-body systems dynamically evolve towards equilibrium. In closed quantum systems, such processes are attributed to the transfer of energy from collective motion to…
This thesis examines some of the more fundamental requirements of a successful quantum computation, namely the ability to transmit quantum information with maximum efficiency, and the creation of entanglement. I focus specifically on…
The decoupling technique is a fundamental tool in quantum information theory with applications ranging from quantum thermodynamics to quantum many body physics to the study of black hole radiation. In this work we introduce the notion of…
A new approximate method to calculate exchange-correlation contributions in the framework of first-principles tight-binding molecular dynamics methods has been developed. In the proposed scheme on-site (off-site) exchange-correlation matrix…
Catalysts open up new reaction pathways that can speed up chemical reactions while not consuming the catalyst. A similar phenomenon has been discovered in quantum information science, where physical transformations become possible by…
$\textit{In situ}$ environmental transmission electron microscopy (ETEM) is a powerful tool for observing structural modifications taking place in heterogeneous catalysts under reaction conditions. However, to strengthen the link between…
A major goal of many spectroscopic techniques is to provide comprehensive information on the local chemical environment. Electron transfer mediated decay (ETMD) is a sensitive probe of the environment since it is actively involved in this…
Environmental transmission electron microscopy (E-TEM) enables direct observation of nanoscale chemical processes crucial for catalysis and materials design. However, the high-energy electron probe can dramatically alter reaction pathways…