Related papers: Ab-initio modeling of an anion $C_{60}^-$ pseudopo…
Using the highly localized current of electrons tunneling through a double barrier Scanning Tunneling Microscope (STM) junction, we excite luminescence from a selected C$_{60}$ molecule in the surface layer of fullerene nanocrystals grown…
Variational method is applied to describe Bose-Einstein condensates (BEC) interacting via a pseudo-potential, taking into account quantum fluctuations around the mean field by the Gaussian approximation. Contributions from the pair-wise…
We generalize the concept of separable dual-space Gaussian pseudopotentials to the relativistic case. This allows us to construct this type of pseudopotential for the whole periodic table and we present a complete table of pseudopotential…
A semi-empirical formalism is presented for deriving interatomic potentials for materials such as caesium or cerium which exhibit volume collapse phase transitions. It is based on the Finnis-Sinclair second moment tight binding approach,…
The contact interaction is often used in modeling ultracold atomic gases, although it leads to pathological behavior arising from the divergence of the many-body wavefunction when two particles coalesce. This makes it difficult to use this…
We numerically study the ground state properties of endohedrally confined hydrogen (H) or helium (He) atom by a molecule of C$_{60}$. Our study is based on Diffusion Monte Carlo method. We calculate the effects of centered and small…
New carbon forms exhibiting extraordinary physico-chemical properties can be generated from nanostructured precursors under extreme pressure. Nevertheless, synthesis of such fascinating materials is often not well understood that results,…
Canonical variables for the Poisson algebra of quantum moments are introduced here, expressing semiclassical quantum mechanics as a canonical dynamical system that extends the classical phase space. New realizations for up to fourth order…
The current paper opens a series of papers that are aimed at the determination of barriers that govern the covalent coupling between partners of C60-based composites consisting of two or more fullerenes C60 (C60 dimer and oligomers) (Part…
Localized basis ab initio molecular dynamics simulation within the density functional framework has been used to generate realistic configurations of amorphous silicon carbide (a-SiC). Our approach consists of constructing a set of smart…
The quasi-hexagonal phase of the two-dimensional fullerene network (qHPC$_{60}$), recently synthesized, has emerged as a stable carbon-based material with distinct structural and electronic features. In this work, we employed density…
We analyze using Poisson equation the spatial distributions of the positive charge of carbon atomic nuclei shell and negative charge of electron clouds forming the electrostatic potential of the C60 fullerene shell as a whole. We consider…
We present a plane-wave ultrasoft pseudopotential implementation of first-principle molecular dynamics, which is well suited to model large molecular systems containing transition metal centers. We describe an efficient strategy for…
Pion-meson-exchange nucleon-nucleon potentials are derived for two nucleons in the intermediate states. The mesons we include are (i) pseudoscalar mesons: $\pi, \eta, \eta'$; (ii) vector mesons: $\rho, \omega, \phi$; (iii) scalar mesons:…
In this paper, we discuss the results of our study of the synthesis of endohedral iron-fullerenes. A low energy Fe+ ion beam was irradiated to C60 thin film by using a deceleration system. Fe+-irradiated C60 thin film was analyzed by high…
A pseudo-Goldstone boson for {\it quintessence} is known to require the decay constant $F_q\sim M_P$ and the height of the potential $(0.003 {\rm eV})^4$, and hence the pseudo-Goldstone boson mass of order $10^{-33}$ eV. The model-dependent…
We have implemented recently developed multiple-projector pseudopotentials into the planewave based auxiliary-field quantum Monte Carlo (pw-AFQMC) method. Multiple-projector pseudopotentials can yield smaller planewave cut-offs while…
The spatial distribution of electric charges forming a square well potential has been analyzed. It is shown that this potential is created by two concentric spheres with a double layer of charges. A C60 shell potential has been calculated…
A new approach to simulating warm and hot dense matter that combines density functional theory based calculations of the electronic structure to classical molecular dynamics simulations with pair interaction potentials is presented. The new…
Closely packed quasi-hexagonal and quasi-tetragonal crystalline phase of C$_{60}$ molecules (named qHPC$_{60}$) was recently synthesized. Here, we used DFT simulations to investigate the electronic, optical, and mechanical properties of…