Related papers: Large scale quantum simulations: C_60 impacts on a…
Diamond displays outstanding chemical, physical, and tribological properties, making it attractive for numerous applications ranging from biomedicine to tribology. However, the reaction of the materials with molecules present in the air,…
Carbon nano-onions (CNO) are multi-shell fullerenes. In the present work, we used fully atomistic reactive (ReaxFF) molecular dynamics simulations to study the dynamics and structural transformations of CNO structures under high-velocity…
Heavy-ion collision is an important tool to understand the dense nuclear matter properties. In order to understand the results of the heavy-ion collision experiments, both theoretical approaches to dense nuclear matter using effective…
We report a novel hybrid method of simultaneous atomistic simulation of solids in critical regions (contacts surfaces, cracks areas, etc.), along with continuum modeling of other parts. The continuum is treated in terms of quasi-atoms of…
For decades, searches for exotic spin interactions have used increasingly-precise laboratory measurements to test various theoretical models of particle physics. However, most searches have focused on interaction length scales greater than…
Using large-scale kinetic Monte-Carlo (KMC) simulations, we investigate the non-equilibrium surface growth of the fullerene C$_{60}$. Recently, we have presented a self-consistent set of energy barriers that describes the nucleation and…
Computing ground-state properties of molecules is a promising application for quantum computers operating in concert with classical high-performance computing resources. Quantum embedding methods are a family of algorithms particularly…
Diffraction phenomena of large molecules have been studied in many experiments, and these experiments are described by many theoretical works. In this paper, we study $C_{60}$ molecules single and double-slit diffraction with quantum theory…
We present a multiscale modeling approach that concurrently couples quantum mechanical, classical atomistic and continuum mechanics simulations in a unified fashion for metals. This approach is particular useful for systems where chemical…
We introduce a protocol for the fast simulation of $n$-dimensional quantum systems on $n$-qubit quantum computers with tunable couplings. A mapping is given between the control parameters of the quantum computer and the matrix elements of…
Quasiparticle poisoning following particle impacts poses a significant challenge to the development of fault-tolerant superconducting quantum computers, as a sudden excess of quasiparticles can simultaneously degrade the coherence of…
Explicit simulations of fluid mixtures of highly size-dispersed particles are constrained by numerical challenges associated with identifying pair-interaction neighbors. Recent algorithmic developments have ameliorated these difficulties to…
We present a new C++ code for collisional N-body simulations of star clusters. The code uses the Hermite fourth-order scheme with block time steps, for advancing the particles in time, while the forces and neighboring particles are computed…
Videos of the molecular dynamics simulations of a colliding hard disk reactive medium. A simple event-driven algorithm is used to simulate these colliding hard disks allowing for the study of detonations at the microscopic level. This video…
The discovery of the C60 fullerene opened new horizons to design carbon nanostructures with targeted electronic structure as well as transport and optical properties. For example, endohedral 12C60 molecules were proposed as candidates for…
Using molecular dynamics (MD) simulation, we investigate the mechanical response of silicon to high dose ion-irradiation. We employ a realistic and efficient model to directly simulate ion beam induced amorphization. Structural properties…
Predictive simulation of surface chemistry is of paramount importance for progress in fields from catalysis to electrochemistry and clean energy generation. Ab-initio quantum many-body methods should be offering deep insights into these…
We present a new particle-based (discrete element) numerical method for the simulation of granular dynamics, with application to motions of particles on small solar system body and planetary surfaces. The method employs the parallel N-body…
The exploration of the phase diagram of Quantum ChromoDynamics (QCD) is carried out by studying ultrarelativistic heavy-ion collisions. The energy range covered by the CERN SPS ($\sqrt{s_{\rm \scriptscriptstyle{NN}}} \sim$ 6-17 GeV) is…
We study the depolarization dynamics of a dense ensemble of dipolar interacting spins, associated with nitrogen-vacancy centers in diamond. We observe anomalously fast, density-dependent, and non-exponential spin relaxation. To explain…