Related papers: Are Molecules Magical? Non-Stabilizerness in Molec…
The property of non-stabiliserness, or ``magic'', is of interest in quantum computing due to its role in developing fault-tolerant quantum algorithms with genuine computational advantage over classical counterparts. There has been much…
We consider collisional properties of weakly bound heteronuclear molecules (dimers) formed in a two-species mixture of atoms with a large mass difference. We focus on dimers containing light fermionic atoms as they manifest collisional…
The quantum entanglement entropy of the electrons in one-dimensional hydrogen molecule is quantified locally using an appropriate partitioning of the two-dimensional configuration space. Both the global and the local entanglement entropy…
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…
Quantum entanglement is the quantum information processing resource. Thus it is of importance to understand how much of entanglement particular quantum states have, and what kinds of laws entanglement and also transformation between…
Quantum simulators are controllable quantum systems that can reproduce the dynamics of the system of interest, which are unfeasible for classical computers. Recent developments in quantum technology enable the precise control of individual…
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…
This work reports numerical experiments intended to clarify the internal equilibration process in large molecules, following vibrational excitation. A model of amorphous and oxygenated hydrocarbon macromolecule (about 500 atoms)--simulating…
In quantum chemistry, the price paid by all known efficient model chemistries is either the truncation of the Hilbert space or uncontrolled approximations. Theoretical computer science suggests that these restrictions are not mere…
The verification and quantification of experimentally created entanglement by simple measurements, especially between distant particles, is an important basic task in quantum processing. When composite systems are subjected to local…
We introduce a quantum version for the statistical complexity measure, in the context of quantum information theory, and use it as a signalling function of quantum order-disorder transitions. We discuss the possibility for such transitions…
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…
We search a simplest and minimal way to determine whether a given quantum system is entangled or separable. For this end, we propose binary correlation measurements in which restricted knowledge of only zero or non-zero correlations is…
Molecular dynamics simulations are used to study structure formation in simple model polymer chains that are subject to excluded volume and torsional interactions. The changing conformations exhibited by chains of different lengths under…
How can one certify that an unknown quantum state possesses magic without resorting to full state tomography? We address this question by introducing two thermodynamic witnesses that rely solely on energy and heat measurements. First, we…
H2 is the simplest and the most abundant molecule in the ISM, and its formation precedes the formation of other molecules. Understanding the dynamical influence of the environment and the interplay between the thermal processes related to…
Equilibrium properties of hydrogen-helium mixtures under thermodynamic conditions found in the interior of giant gas planets are studied by means of density functional theory molecular dynamics simulations. Special emphasis is placed on the…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
Nonstabilizerness or `magic' is a crucial resource for quantum computers which can be distilled from noisy quantum states. However, determining the magic of mixed quantum has been a notoriously difficult task. Here, we provide efficient…
Hydrogen is the most abundant element in the universe. It is also the lightest and as such the most quantum of the elements, in the sense that quantum tunnelling, quantum delocalisation, and zero-point motion can be important. For practical…