Related papers: Ab-initio modeling of an anion $C_{60}^-$ pseudopo…
Geometry optimization is efficient using generalized Gaunt coefficients, which significantly limit the amount of cross differentiation for multi-center integrals of high-angular-momentum solid-harmonic basis sets. We parameterize the fully…
In this study a computational method of the multi-reference VCA(virtual crystal approximation) pseudo-potential generation is presented. This is an extension of that proposed Ramer and Rappe [J. Phys. Chem. Sol. 61, 315(2000)], the scheme…
A simple methodology is suggested for the efficient calculation of certain central potentials having singularities. The generalized pseudospectral method used in this work facilitates {\em nonuniform} and optimal spatial discretization.…
We present a program called potfit which generates an effective atomic interaction potential by matching it to a set of reference data computed in first-principles calculations. It thus allows to perform large-scale atomistic simulations of…
We develop an empirical potential for silicon which represents a considerable improvement over existing models in describing local bonding for bulk defects and disordered phases. The model consists of two- and three-body interactions with…
We generate a series of pseudopotentials to examine the relationship between pseudoatomic properties and solid-state results. We find that lattice constants and bulk moduli are quite sensitive to eigenvalue, total-energy difference and tail…
The most critical limitation to the wide-scale use of classical molecular dynamics for alloy design is the availability of suitable interatomic potentials. In this work, we demonstrate a simple procedure to generate a library of accurate…
We study the static screening in a Hubbard-like model using quantum Monte Carlo. We find that the random phase approximation is surprisingly accurate almost up to the Mott transition. We argue that in alkali-doped Fullerenes the Coulomb…
The concept of basic chemical models is introduced, which is new from the standpoint of the physics of nonideal atomic plasma. This concept is based on the requirement of full conformity of the expression for free energy in the chemical…
One pot synthetic technique was used to synthesize mesoporous fullerene using highly ordered mesoporous template such as KIT6-150 and SBA-15-150. Highly ordered porous fullerene with cross linkage between the fullerene molecules was…
The microscopic nucleus-nucleus optical potential is constructed basing on two patterns for real and imaginary parts, each calculated in the framework of microscopic models and multiplied by two normalizing factors, the free parameters,…
Fullerenes have unique physical and chemical properties that are associated with their delocalized conjugated electronic structure. Among them, there is a giant ultra-broadband - and therefore ultrafast - plasmon resonance, which for…
We present an analytical one-dimensional model potential for the description of electronic interface states that form at the interface between a metal surface and flat-lying adlayers of $\pi$-conjugated organic molecules. The model utilizes…
The in-medium physics of heavy quarkonium is an ideal proving ground for our ability to connect knowledge about the fundamental laws of physics to phenomenological predictions. One possible route to take is to attempt a description of heavy…
By adding a non-linear core correction to the well established Dual Space Gaussian type pseudopotentials for the chemical elements up to the third period, we construct improved pseudopotentials for the Perdew Burke Ernzerhof (PBE)…
Atomic effective pseudopotentials enable atomistic calculations at the level of accuracy of density functional theory for semiconductor nanostructures with up to fifty thousand atoms. Since they are directly derived from ab-initio…
Fullerenes, including \ce{C60} and \ce{C70}, have been detected in various astronomical environments. Understanding how their structures evolve over time is essential for gaining insights into their life cycle and making further…
A new method is presented for obtaining all-electron results from a pseudopotential calculation. This is achieved by carrying out a localised calculation in the region of an atomic nucleus using the embedding potential method of Inglesfield…
Fullerene-based materials including C60 and doped C60 have previously been proposed as anodes for lithium ion batteries. It was also shown earlier that n- and p-doping of small molecules can substantially increase voltages and specific…
In Part I of this two-part investigation we described a methodology for the development of robust, analytic, many-body atom-atom potentials for small organic molecules from first principles and demonstrated how the CamCASP program can be…