Related papers: Large scale quantum simulations: C_60 impacts on a…
Quantum devices based on optically addressable spin qubits in diamond are promising platforms for quantum technologies such as quantum sensing and communication. Nano- and microstructuring of the diamond crystal is essential to enhance…
1. Introduction 2. Molecular dynamics simulation of amorphous carbon structures 3. Atomistic simulation of the bombardment process during the BEN phase of diamond CVD 4. Growth of amorphous silicon 5. One-dimensional hopping in disordered…
We study theoretically the spin-orbit interaction of electrons confined in a tubular semiconductor nanowire, between an inner semiconductor core and an outer metallic extra shell. A band off-offset potential is present at the inner…
The idea of simulating quantum physics with controllable quantum devices had been proposed several decades ago. With the extensive development of quantum technology, large-scale simulation, such as the analog quantum simulation tailoring an…
This paper compares two approaches for investigating the near-surface composition profile that results from surface segregation in the so-called Cantor alloy, an equi-molar alloy of CoCrFeMnNi. One approach consists of atomistic computer…
We present a quantum-classical hybrid algorithm that simulates electronic structures of periodic systems such as ground states and quasiparticle band structures. By extending the unitary coupled cluster (UCC) theory to describe crystals in…
The interaction of energetic ions with the electronic and ionic system of target materials is an interesting but challenging multi-scale problem and understanding of the early stages after impact of heavy, initially charged ions is…
Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these…
We experimentally isolate, characterize and coherently control up to six individual nuclear spins that are weakly coupled to an electron spin in diamond. Our method employs multi-pulse sequences on the electron spin that resonantly amplify…
Understanding how quantum materials return to equilibrium after being driven into excited states is a fundamental problem in condensed matter physics. A prototypical material, 1T-TaS$_2$, exhibits complex electronic textures made up of…
Quantum nanosystems involve the coupled dynamics of fermions or bosons across multiple scales in space and time. Examples include quantum dots, superconducting or magnetic nanoparticles, molecular wires, and graphene nanoribbons. The number…
Ab initio calculations of cadmium chalcogenide nanoclusters with terminating groups (H, O, N, and C atoms bound to the surface sulfur) are considered as a simulation for the species produced in typical synthesis of bio-conjugates with…
The simulated matter distribution on large scales is studied using core-sampling, cluster analysis, inertia tensor analysis, and minimal spanning tree techniques. Seven simulations in large boxes for five cosmological models with COBE…
Isolated hydrogen, deuterium, and muonium in diamond have been studied by path-integral molecular dynamics simulations in the canonical ensemble. Finite-temperature properties of these point defects were analyzed in the range from 100 to…
The paper analyzes theoretically the influence of fullerenes on the characteristics of $\mathrm{Al/C}_{60}$ composites. The molecular dynamics method is used to study the dependences of density and stiffness constants on the concentration…
We studied theoretically the optical properties of C$_{60}$ fullerene microcrystals as a function of hydrostatic pressure with first-principles many-body theories. Calculations of the electronic properties were done in the GW approximation.…
Atomistic simulations are used to test the equations of continuum contact mechanics in nanometer scale contacts. Nominally spherical tips, made by bending crystals or cutting crystalline or amorphous solids, are pressed into a flat, elastic…
Atomic and molecular scattering at semiconductor interfaces plays a central role in surface chemistry and catalysis, yet predictive simulations remain challenging due to strong nonadiabatic effects causing the breakdown of the…
A new model is proposed for fusion mechanisms of massive nuclear systems where so-called fusion hindrance exists. The model describes two-body collision processes in an approaching phase and shape evolutions of an amalgamated system into…
We report the experimental implementation of the Dicke model in the semiclassical approximation, which describes a large number of two-level atoms interacting with a single-mode electromagnetic field in a perfectly reflecting cavity. This…