Related papers: Concept of chemical bond and aromaticity based on …
Quantum information, a field in which great advances have been made in the past decades, now presents opportunities for chemistry. One roadblock to progress, especially for experimental chemical science, is that new concepts and technical…
Chemical bonding is a nonlocal phenomenon that binds atoms into molecules. Its ubiquitous presence in chemistry, however, stands in stark contrast to its ambiguous definition and the lack of a universal perspective for its understanding. In…
The second quantum revolution is all about exploiting the quantum nature of atoms and molecules to execute quantum information processing tasks. To support this growing endeavor and by anticipating the key role of quantum chemistry therein,…
An historical overview is given of the relevant steps that allowed the genesis of the quantum theory of the chemical bond, starting from the appearance of the new quantum mechanics and following later developments till approximately 1931.…
We introduce and discuss the concept of \textit{arrangement}, traditionally found in the context of chemical reactions and few-body rearrangement collisions, in the general context of an $N$-body quantum system. We show that the ability for…
This letter investigates the applications and extensions of the resource theory of quantum superposition within the realm of quantum chemistry. Specifically, we explore aromaticity, a fundamental concept originally developed to elucidate…
A recent development in quantum chemistry has established the quantum mutual information between orbitals as a major descriptor of electronic structure. This has already facilitated remarkable improvements of numerical methods and may lead…
Originally conceived as a theory of consciousness, integrated information theory (IIT) provides a theoretical framework intended to characterize the compositional causal information that a system, in its current state, specifies about…
It is the ultimate goal of this work to foster synergy between quantum chemistry and the flourishing field of quantum information theory. For this, we first translate quantum information concepts such as entanglement and correlation into…
Quantum-matter theory (QMT), based on the Schr\"odinger or Dirac equations, is firmly established for both intra- and intermolecular interactions. However, there are two key issues with QMT. First, its applicability to large molecular…
To formulate a universal framework of information theory is beneficial. This study proves that the sextuple model of the objective information theory (OIT) is a sufficient and necessary condition for discussing information with four basic…
The chemical bond is an important local concept to understand chemical compounds and processes. Unfortunately, like most local concepts, the chemical bond and the bond order do not correspond to any physical observable and thus cannot be…
We review a recent approach to the foundations of quantum mechanics inspired by quantum information theory. The approach is based on a general framework, which allows one to address a large class of physical theories which share basic…
Recently, the correlation theory of the chemical bond was developed, which applies concepts of quantum information theory for the characterization of chemical bonds, based on the multiorbital correlations within the molecule. Here for the…
The concept of chemical bonding can ultimately be seen as a rationalization of the recurring structural patterns observed in molecules and solids. Chemical intuition is nothing but the ability to recognize and predict such patterns, and how…
Entanglement is a quintessential quantum mechanical phenomenon with no classical equivalent. First discussed by Einstein, Podolsky, and Rosen and formally introduced by Schr\"odinger in 1935, entanglement has grown from a scientific debate…
Calculating the observable properties of chemical systems is often classically intractable and is widely viewed as a promising application of quantum information processing. Yet one of the most common and important chemical systems in…
Quantum theory can be derived from purely informational principles. Five elementary axioms-causality, perfect distinguishability, ideal compression, local distinguishability, and pure conditioning-define a broad class of theories of…
Quantum coherence and quantum correlations lie in the center of quantum information science, since they both are considered as fundamental reasons for significant features of quantum mechanics different from classical mechanics. We present…
Quantum theory was discovered in an adventurous way, under the urge to solve puzzles-like the spectrum of the blackbody radiation-that haunted the physics community at the beginning of the 20th century. It soon became clear, though, that…