相关论文: A quantum informational approach for dissecting ch…
The Bond Graph approach and the Chemical Reaction Network approach to modelling biomolecular systems developed independently. This paper brings together the two approaches by providing a bond graph interpretation of the chemical reaction…
Entanglement constitutes a key characteristic feature of quantum matter. Its detection, however, still faces major challenges. In this letter, we formulate a framework for probing entanglement based on machine learning techniques. The…
A nanodiamond with an embedded nitrogen-vacancy (NV) center is one of the experimental systems that can be coherently manipulated within current technologies. Entanglement between NV center electron spin and mechanical rotation of the…
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…
Halogen bonding has emerged as an important noncovalent interaction in a myriad of applications, including drug design, supramolecular assembly, and catalysis. Current understanding of the halogen bond is informed by electronic structure…
We introduce a machine learning approach to determine the transition dynamics of silicon atoms on a single layer of carbon atoms, when stimulated by the electron beam of a scanning transmission electron microscope (STEM). Our method is…
Precise knowledge of a quantum system's Hamiltonian is a critical pre-requisite for its use in many quantum information technologies. Here, we report a method for the precise characterization of the non-secular part of the excited-state…
The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered,…
We extend the translationally invariant quantum East model to an inhomogeneous chain with East/West heterojunction structure. In analogy to the quantum diffusion of substantial particles, we observe a cyclic entanglement entropy spreading…
We describe and analyse numerically schemes (i) for entangling orthogonal motional modes of one or a few harmonically-trapped atoms or ions, and (ii) for transferring the entanglement from one of these local modes to a distant trapped atom…
Continuous unitary transformations are a powerful tool to extract valuable information out of quantum many-body Hamiltonians, in which the so-called flow equation transforms the Hamiltonian to a diagonal or block-diagonal form in second…
We present a protocol that detects molecular conformational changes with two nitroxide electron-spin labels and a nitrogen-vacancy (NV) center in diamond. More specifically, we demonstrate that the NV can detect energy shifts induced by the…
Mechanistic interpretability of transformers requires identifying not just which components matter but how they compose into the computational route that produced a prediction. Both attention and MLP follow a shared key-value template…
We have demonstrated a prototypical hybrid classical and quantum computational workflow for the quantification of protein-ligand interactions. The workflow combines the Density Matrix Embedding Theory (DMET) embedding procedure with the…
A detailed and systematic density-functional theory (DFT) study of a series of early transition-metal carbides (TMC's) in the NaCl structure is presented. The focus is on the trends in the electronic structure and nature of bonding, which…
Understanding degradation in battery cathodes and other functional materials requires simultaneous knowledge of structural, chemical, and electronic changes in three dimensions (3D). Here, we present a simultaneous ADF-EDS-EELS tomography…
Diamond has recently attracted considerable attention as a promising platform for quantum technologies, photonics and high resolution sensing applications. Here we demonstrate a chemical approach that enables the fabrication of functional…
To begin with, some of the conundrums concerning Quantum Mechanics and its interpretation(s) are recalled. Subsequently, a sketch of the "ETH-Approach to Quantum Mechanics" is presented. This approach yields a logically coherent quantum…
We show that the origin of electronic transitions of molecular many-body systems can be revealed by a quantified natural transition orbitals (QNTO) analysis and the electronic excitations of the total system can be mapped onto a standard…
Coherent superpositions and entanglement are hallmarks of quantum mechanics, but they are fragile and can easily be perturbed by their environment. Selected isolated physical systems can maintain coherence and generate entanglement using…