Related papers: Are Molecules Magical? Non-Stabilizerness in Molec…
A direct measure of hydrogen bonding in water under conditions ranging from the normal state to the supercritical regime is derived from the Compton scattering of inelastically-scattered X-rays. First, we show that a measure of the number…
In a molecule formed by two atoms, energy difference between bonding and antibonding orbitals should depend on distance of the two atoms. However, exploring molecular orbitals of two natural atoms with tunable distance has remained an…
Quantum computational chemistry has emerged as an important application of quantum computing. Hybrid quantum-classical computing methods, such as variational quantum eigensolvers (VQE), have been designed as promising solutions to quantum…
Any real interaction process produces many incompatible system versions, or realisations, giving rise to omnipresent dynamic randomness and universally defined complexity (arXiv:physics/9806002). Since quantum behaviour dynamically emerges…
Coherence and entanglement are fundamental properties of quantum systems, promising to power the near future quantum computers, sensors and simulators. Yet, their experimental detection is challenging, usually requiring full reconstruction…
Is the dynamical evolution of physical systems objectively a manifestation of information processing by the universe? We find that an affirmative answer has important consequences for the measurement problem. In particular, we calculate the…
Motivated by the observed connection between molecular hydrogen (H2) and star formation, we present a method for tracking the non-equilibrium abundance and cooling processes of H2 and H2-based star formation in Smoothed Particle…
The advent of quantum technologies brought forward much attention to the theoretical characterization of the computational resources they provide. A method to quantify quantum resources is to use a class of functions called magic monotones…
Quantum chemical calculations on quantum computers have been focused mostly on simulating molecules in gas-phase. Molecules in liquid solution are however most relevant for Chemistry. Continuum solvation models represent a good compromise…
Transition metal complexes for photochemical applications often feature a high density of electron-vibrational states characterized by nonadiabatic and spin-orbit couplings. Overall, the dynamics after photoexcitation is shaped by rapid…
An unstable condensate of diatomic molecules will coherently disassociate into correlated pairs of atoms. This dissociation process exhibits very rich quantum dynamics depending on the quantum statistics of the constituent atoms. We show…
We present linear ensembles of dangling bond chains on a hydrogen terminated Si(100) surface, patterned in the closest spaced arrangement allowed by the surface lattice. Local density of states maps over a range of voltages extending…
We thoroughly investigate vibrational quantum dynamics of dimers attached to He droplets motivated by recent measurements with K-2 [1]. For those femtosecond pump-probe experiments, crucial observed features are not reproduced by gas phase…
The crystal structure, mechanical properties and electronic structure of ground state BeH$_{2}$ are calculated employing the first-principles methods based on the density functional theory. Our calculated structural parameters at…
A two-electron one-dimensional model of a heteroatomic molecule composed of two open-shell atoms is considered. Including only two electrons isolates and examines the effect that the highest occupied molecular orbital has on the Kohn-Sham…
Coherent coupling between atoms and molecules in a Bose-Einstein condensate (BEC) has been observed. Oscillations between atomic and molecular states were excited by sudden changes in the magnetic field near a Feshbach resonance and…
We study the stability of the hydrogen molecule interacting with the environment according to the balanced gain and loss energy scheme. We determined the properties of the molecule taking into account all electronic interactions, where the…
A double-atom partitioning of the molecular one-electron density matrix is used to describe atoms and bonds. All calculations are performed in Hilbert space. The concept of atomic weight functions (familiar from Hirshfeld analysis of the…
Magic quantum states (non-stabilizer states) play a pivotal role in fault-tolerant quantum computation. Simultaneously, random resources have emerged as a key element in various randomized techniques within contemporary quantum science. In…
We investigate the generation of non-stabilizerness, or magic, in a multi-particle quantum walk by analyzing the time evolution of the stabilizer R\'enyi entropy $M_2$. Our study considers both single- and two-particle quantum walks in the…