Related papers: Large scale simulation of quantum-mechanical molec…
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…
We present tight binding molecular dynamics simulations of C_60 collisions on the reconstructed diamond(111) surface, carried out with an O(N) method and with cells containing 1140 atoms. The results of our simulations are in very good…
Nearly two-dimensional diamond, or diamane, is coveted as ultrathin $sp^3$-carbon film with unique mechanics and electro-optics. The very thinness ($~h$) makes it possible for the surface chemistry, e.g. adsorbed atoms, to shift the bulk…
The formation of technologically valuable nanocarbon structures under extreme conditions, such as those produced during high-explosive detonations, remains poorly understood but holds significant potential for the development of controlled…
Graphite and diamond have comparable free energies, yet forming diamond from graphite is far from easy. In the absence of a catalyst, pressures that are significantly higher than the equilibrium coexistence pressures are required to induce…
Strongly-correlated quantum many-body systems exhibits a variety of exotic phases with long-range quantum correlations, such as spin liquids and supersolids. Despite the rapid increase in computational power of modern computers, the…
The pressure-induced structural transition in fcc C$_{60}$ fullerene by shock compression and rapid quenching is investigated by a semi-empirical tight-binding molecular dynamics simulation, adopting a constant-pressure scheme and a method…
Several methodologies are developed for large-scale atomistic simulations with fully quantum mechanical description of electron systems. The important methodological concepts are (i) generalized Wannier state, (ii) Krylov subspace and (iii)…
By using molecular dynamics simulation, formation mechanisms of amorphous carbon in particular sp${}^3$ rich structure was researched. The problem that reactive empirical bond order potential cannot represent amorphous carbon properly was…
An interatomic potential for the diamond and graphite phases of carbon has been created using a neural-network (NN) representation of the ab initio potential energy surface. The NN potential combines the accuracy of a first-principle…
Quantum simulation aims to recreate complex many-body phenomena in controlled environments, offering insights into dynamics that are otherwise difficult to model. Existing platforms, however, are often complex and costly to scale, typically…
Graphite and diamond are two well-known allotropes of carbon with distinct physical properties due to different atomic connectivity. Graphite has a layered structure in which the honeycomb carbon sheets can easily glide, while atoms in…
We introduce an algorithm that is able to find the facets of Coulomb diamonds in quantum dot arrays. We simulate these arrays using the constant-interaction model, and rely only on one-dimensional raster scans (rays) to learn a model of the…
Computational chemistry allows researchers to experiment in sillico: by running a computer simulations of a biological or chemical processes of interest. Molecular dynamics with molecular mechanics model of interactions simulates N-body…
Diamond holds significant promise for a wide range of applications due to its exceptional physicochemical properties. Investigating the controlled diamond preparation from nanocarbon precursors with varying dimensions is crucial to optimize…
Atomic structures of nanomaterials are inherently dynamic, continuously reshaped through interactions with chemical species and external stimuli. Such dynamics are further amplified as the size and dimensionality of nanomaterials are…
While nanoalloys are of paramount scientific and practical interests, the main processes leading to their formation are still poorly understood. Key structural features in the alloy systems, including crystal phase, chemical ordering, and…
Finding appropriate interatomic potentials which can accurately describe the crystal structure of material is one of important topics in material science. In this paper, several interatomic potentials which comprise of Lennard-Jones (LJ)…
Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, thermodynamic, and dynamical properties. Despite the numerous…
Hydrothermal synthesis offers an economical and scalable way to produce nanodiamonds under relatively mild, low-pressure and low-temperature conditions. However,its sustainability and the detailed mechanisms behind diamond formation in such…