Related papers: Are Molecules Magical? Non-Stabilizerness in Molec…
Quantum computers promise to solve computational problems significantly faster than classical computers. These 'speed-ups' are achieved by utilizing a resource known as magic. Measuring the amount of magic used by a device allows us to…
\emph{Ab initio} computation of molecular properties is one of the most promising applications of quantum computing. While this problem is widely believed to be intractable for classical computers, efficient quantum algorithms exist which…
We introduce a methodology to estimate non-stabilizerness or "magic", a key resource for quantum complexity, with Neural Quantum States (NQS). Our framework relies on two schemes based on Monte Carlo sampling to quantify non-stabilizerness…
Covalent molecules are characterized by directed bonds, which provide stability-of-form to the molecules relative atomic positions. In contrast, bulk metals are characterized by delocalized bonds, where a large number of resonance…
Isolated hydrogen and hydrogen pairs in bulk diamond matrix have been studied using density functional theory calculations. The electronic structure and stability of isolated and paired hydrogen defects are investigated at different…
The chemical bond is a central organizing concept in chemistry, yet it is absent from the molecular Hamiltonian and no "bond operator" exists. Bonding is therefore not a primitive physical entity but a derived descriptor emerging from the…
Through the analysis of density of states (DOS), we study two different kinds of cyclic molecules, a sodium atomic circle and a Polycyclic Aromatic Hydrocarbons (PAH) molecule respectively under an external magnetic field. The results of…
We present excitation energy spectra of few-electron vertically coupled quantum dots for strong and intermediate inter-dot coupling. By applying a magnetic field, we induce ground state transitions and identify the corresponding quantum…
We study the formation of first molecules, negative Hydrogen ions and molecular ions in model of the Universe with cosmological constant and cold dark matter. The cosmological recombination is described in the framework of modified model of…
The field of chemical computation attempts to model computational behavior that arises when molecules, typically nucleic acids, are mixed together. Thermodynamic binding networks (TBNs) is a highly abstracted model that focuses on which…
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…
The accurate calculation of the (differential) correlation energy is central to the quantum chemical description of bond-formation and bond-dissociation processes. In order to estimate the quality of single- and multi-reference approaches…
Variational techniques have long been at the heart of atomic, solid-state, and many-body physics. They have recently extended to quantum and classical machine learning, providing a basis for representing quantum states via neural networks.…
We study molecular hydrogen formation in and on solids. We construct a model with surface sites and bulk sites capable of describing (1) the motion and exchange of H and H_2 between surface and bulk, (2) the recombination of H and…
A precise discussion of a single bond requires consideration of two-particle wave function for the particles involved. Here we define and determine rigorously the intrinsic covalency and connected characteristics on the canonical example of…
This paper explores the problem of quantum measurement complexity. In computability theory, the complexity of a problem is determined by how long it takes an effective algorithm to solve it. This complexity may be compared to the difficulty…
Complex organic molecules (COMs) have been identified in different environments in star- forming regions. Laboratory studies show that COMs form in the solid state, on icy grains, typically following a non-energetic (atom-addition) or…
The charge density and pair correlation function of three interacting electrons confined within a two-dimensional disc-like hard wall quantum dot are calculated by full numerical diagonalization of the Hamiltonian. The formation of a…
While the water molecule is simple, its condensed phase liquid behavior is so complex that no consensus description has emerged despite three centuries of effort. Here we identify features of its behavior that are the most peculiar, hence…
Entanglement is the powerful and enigmatic resource central to quantum information processing, which promises capabilities in computing, simulation, secure communication, and metrology beyond what is possible for classical devices. Exactly…