Related papers: Ab-initio modeling of an anion $C_{60}^-$ pseudopo…
In the last decades, material discovery has been a very active research field driven by the need to find new materials for many different applications. This has also included materials with heavy elements, beyond the stable isotopes of…
The electron-phonon coupling of a theoretically devised carbon phase made by assembling the smallest fullerenes C$_{20}$ is calculated from first principles. The structure consists of C$_{20}$ cages in an {\it fcc} lattice interlinked by…
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…
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…
We have explored new possible phases of 3D C60-based fullerites using semiempirical potentials and ab-initio density functional methods. We have found three closely related structures - two body centered orthorhombic and one body centered…
By fitting to a database of ab-initio forces and energies, we can extract pair potentials for alloys, with a simple six-parameter analytic form including Friedel oscillations, which give a remarkably faithful account of many complex…
Creating accurate, analytic atom--atom potentials for small organic molecules from first principles can be a time-consuming and computationally intensive task, particularly if we also require them to include explicit polarization terms,…
Correctness of the model representing the fullerene shell C60 as a conducting sphere has been analyzed. The static and dynamical polarizabilities of the molecule C60 have been calculated on the basis of experimental data on the…
For one-dimensional Schroedinger operators with complex-valued potentials, we construct pseudomodes corresponding to large pseudoeigenvalues. Our (non-semi-classical) approach results in substantial progress in achieving optimal conditions…
Fullerene coalescence experimentally found in fullerene-embedded single-wall nanotubes under electron-beam irradiation or heat treatment is simulated by minimizing the classical action for many atom systems. The dynamical trajectory for…
Single photon sources are fundamental for applications in quantum computing, secure communication, and sensing, as they enable the generation of individual photons and ensure strict control over photon number statistics. However, current…
The central approximation made in classical molecular dynamics simulation of materials is the interatomic potential used to calculate the forces on the atoms. Great effort and ingenuity is required to construct viable functional forms and…
Recent experimental reports on the realizations of two-dimensional (2D) networks of the C60-based fullerenes with anisotropic and nanoporous lattices represent a significant advance, and create exciting prospects for the development of a…
The electron-conduction properties of fullerene chains are examined by first-principles calculations based on the density functional theory. The conductivity of the C$_{60}$ dimer is low owing to the constraint of the junction of the…
The coefficients of interatomic potential of simple form Exp-6 for neon are obtained. Repulsive part is calculated ab-initio in the Hartree-Fock approximation using the basis of atomic orbitals orthogonalized exactly on different lattice…
A consistent set of statistical-model input parameters, validated by analysis of various independent data, makes possible the assessment of an $\alpha$-particle optical model potential [Phys. Rev. C {\bf 90}, 044612 (2014)] also for…
A simple model based on atom-atom potential has been used to calculate various bulk, structural and thermodynamic properties of pure C_{60} solid by including implicit anharmonicity. The pressure and temperature dependent properties such as…
Cyclic ozone additives have the potential to significantly increase the specific impulse of rocket fuel, which would lead to greater efficiency and reduced costs for space launches, allowing up to one third more payload per rocket. Although…
We present a simple, yet general, end-to-end deep neural network representation of the potential energy surface for atomic and molecular systems. This methodology, which we call Deep Potential, is "first-principle" based, in the sense that…
Randomness is both a useful way to model natural systems and a useful tool for engineered systems, e.g. in computation, communication and control. Fully random transformations require exponential time for either classical or quantum…