Related papers: Beyond Born-Mayer: Improved models for short-range…
Repulsion between individuals within a finite radius is encountered in numerous applications, including cell exclusion, i.e. avoidance of overlapping cells, bird flocks, or microscopic pedestrian models. We define such individual based…
We present a molecular dynamics based method for computing accurately short-range structural forces resulting from the overlap of spatially diffuse solid-liquid interfaces at wetted grain boundaries close to the melting point. The method is…
Recently we have developed a robust, basis-space implementation of the iterated stockholder atoms (BS-ISA) approach for defining atoms in a molecule. This approach has been shown to yield rapidly convergent distributed multipole expansions…
Condensed ionic systems are described in the framework of a combined approach that takes into account both long-range and short-range interactions. Short-range interaction is expressed in terms of mean potentials and long-range interaction…
Simple analytic formulas are considered for the energy radiated in low frequency bremsstrahlung from fully ionized gases. A formula that has been frequently cited over many years turns out to have only a limited range of validity, more…
The repulsive interaction between two atoms at short distances is studied in order to explore the range of validity of standard first-principles simulation techniques and improve the available short-range potentials for the description of…
Asymptotic levels of the A $^1\Sigma_u^+$ state of the two isotopomers $^{39}{\rm K}_2$ and $^{39}{\rm K}^{41}{\rm K}$ up to the dissociation limit are investigated with a Doppler-free high resolution laser-spectroscopic experiment in a…
We propose a computational scheme for materials where standard Local Density Approximation (LDA) fails to produce a satisfactory description of excitation energies. The method uses Slater's "transition state" approximation and Wannier…
By splitting the Coulomb interaction into long-range and short-range components, we decompose the energy of a quantum electronic system into long-range and short-range contributions. We show that the long-range part of the energy can be…
We propose iterative methods for obtaining solvation structures on a solid plate which use force distributions measured by surface force apparatus (SFA) and atomic force microscopy (AFM) as input data. Two model systems are considered here.…
Strong field photoemission and electron recollision provide a viable route to extract electronic and nuclear dynamics from molecular targets with attosecond temporal resolution. However, since an {\em ab-initio} treatment of even the…
In models of $N$ interacting particles in $\R^d$ as in Density Functional Theory or crowd motion, the repulsive cost is usually described by a two-point function $c_\e(x,y) =\ell\Big(\frac{|x-y|}{\e}\Big)$ where $\ell: \R_+ \to [0,\infty]$…
A new simulation approach of field evaporation is presented. The model combines classical electrostatics with molecular dynamics (MD) simulations. Unlike previous atomic-level simulation approaches, our method does not rely on an…
The impulsive limit (the "sudden approximation") has been widely employed to describe the interaction between molecules and short, far-off-resonant laser pulses. This approximation assumes that the timescale of the laser--molecule…
In Fermionic Molecular Dynamics the occurrence of multifragmentation depends strongly on the intrinsic structure of the many-body state. Slater determinants with narrow single-particle states and a cluster substructure show…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
Structural and thermodynamic properties of ionic fluids are related to those of a simpler ``mimic'' system with short ranged intermolecular interactions in a spatially varying effective field by use of Local Molecular Field (LMF) theory,…
Strong-field physics is currently experiencing a shift towards the use of mid-IR driving wavelengths. This is because they permit conducting experiments unambiguously in the quasi-static regime and enable exploiting the effects related to…
The combination of density-functional theory with other approaches to the many-electron problem through the separation of the electron-electron interaction into a short-range and a long-range contribution (range separation) is a successful…
A number of problems arise when long-range forces, such as those governed by Bessel functions, are used in particle-particle simulations. If a simple cut-off for the interaction is used, the system may find an equilibrium configuration at…