Related papers: A Dipole Polarizable Potential for Reduced and Dop…
Direct-drive is an important approach to achieving the ignition of inertial confinement fusion. To enhance implosion performance while keeping the risk of hydrodynamic instability at a low level, we have designed a procedure to optimize the…
The modification of the properties of CeO$_2$ through aliovalent doping are investigated within the \emph{ab-initio} density functional theory framework. Lattice parameters, dopant atomic radii, bulk moduli and thermal expansion…
At modern electron accelerators with highly polarized, intense, high duty factor beams double polarization coincidence experiments became feasible with good statistical accuracy. The strong potential towards the precise determination of…
The evolution of static dielectric constants and polarization with doping are analyzed and discussed using established experimental results. The variation of screened Coulomb potential with doping is derived theoretically to justify the…
We developed new modified embedded-atom method (MEAM) interatomic potentials for the Mg-Al alloy system using a first-principles method based on density functional theory (DFT). The materials parameters, such as the cohesive energy,…
The dimensionless zero-frequency intrinsic second hyperpolarizability \gamma_{int}=\gamma/4E_{10}^{-5}m^{-2}(e\hbar)^{4} was optimized for a single electron in a 1D well by adjusting the shape of the potential. Optimized potentials were…
We present a new scheme to extract numerically ``optimal'' interatomic potentials from large amounts of data produced by first-principles calculations. The method is based on fitting the potential to ab initio atomic forces of many atomic…
We investigate the use of invariant polynomials in the construction of data-driven interatomic potentials for material systems. The "atomic body-ordered permutation-invariant polynomials" (aPIPs) comprise a systematic basis and are…
Ferroelectricity in crystals is associated with the displacement of ions or rotations of polar units. Here we consider the dipole created by donor doping ($D^+$) and the corresponding bound polaron ($e^-$).A dipole of 6.15 Debye is…
In this paper we review different aspects of the dynamical Casimir- Polder potential between a neutral atom and a perfectly conducting plate under nonequilibrium conditions. In order to calculate the time evolution of the atom-wall…
The main experimental works, where dipole polarizabilities of charged pions have been determined, are considered. Possible reasons for the differences between the experimental data are discussed. In particular, it is shown that the account…
During conventional confinement of a linear plasma using ponderomotive end plugs, a repulsive potential is created at the axial ends by employing a perpendicularly-polarized wave with a wave frequency greater than the ion gyrofrequency.…
We apply a stochastic version of an optimally tuned range-separated hybrid functional to provide insight on the electronic properties of P- and B- doped Si nanocrystals of experimentally relevant sizes. We show that we can use the…
Interatomic potentials have been widely used in atomistic simulations such as molecular dynamics. Recently, frameworks to construct accurate interatomic potentials that combine a systematic set of density functional theory (DFT)…
We recently demonstrated that strings of trapped atoms inside a standing wave optical dipole trap can be rearranged using optical tweezers [Y. Miroshnychenko et al., Nature, in press (2006)]. This technique allows us to actively set the…
The synthesis as well as structural, multiferroic and optical characterization of Dy doped BiFeO$_3$ multiferroic ceramic are presented. Bulk polycrystalline Bi$_{0.9}$Dy$_{0.1}$FeO$_3$ sample is synthesized by solid state reaction, while…
We investigate the construction of approximated exchange-correlation functionals by interpolating locally along the adiabatic connection between the weak- and the strong-coupling regimes, focussing on the effect of using approximate…
Rydberg atoms and beams of ultracold polar molecules have become highly useful experimental tools in recent years. There is therefore a need for accessible calculations of interaction potentials between such particles and nearby surfaces…
The role of defects in solids of mixed ionic-covalent bonds such as ferroelectric oxides is complex. Current understanding of defects on ferroelectric properties at the single-defect level remains mostly at the empirical level, and the…
The control over material properties attainable through molecular doping is essential to many technological applications of organic semiconductors, such as OLED or thermoelectrics. These excitonic semiconductors typically reach the…