Related papers: Born Oppenheimer Dynamics Near Metal Surfaces
The recent and older level shifts and widths in pbar atoms are analyzed. The results are fitted by an antiproton-nucleus optical potential with two basic complex strength parameters. These parameters are related to average S and P wave…
The use of radioactive beams opens a new frontier for fusion studies. The coupling to the continuum can be explored with very loosely bound nuclei. Experiments were performed with beams of nuclei at or near the proton and neutron drip-lines…
The method of molecular dynamics is used to study behavior of a ultracold non-ideal ion-electron Be plasma in a uniform magnetic field. Our simulations yield an estimate for the rate of electron-ion collisions which is…
We explore the potential energy surfaces for NH molecules interacting with alkali-metal and alkaline-earth atoms using highly correlated ab-initio electronic structure calculations. The surfaces for interaction with alkali-metal atoms have…
The interfaces between metal electrodes and liquid electrolytes are prototypical in electrochemistry. That is why it is crucial to have a molecular and dynamical understating of such interfaces for both electrical properties and chemical…
With the continuous growth of processing power for scientific computing, first principles Born-Oppenheimer molecular dynamics (MD) simulations are becoming increasingly popular for the study of a wide range of problems in materials science,…
Realistic oxide materials are often semiconductors, in particular at elevated temperatures, and their surfaces contain undercoordiated atoms at structural defects such as steps and corners. Using hybrid density-functional theory and ab…
Recent theoretical developments in using the Interacting Boson Model to describe nuclear structure effects in fusion reactions below the Coulomb barrier are reviewed. Methods dealing with linear and all orders coupling between the nuclear…
Dynamic properties of molecular motors whose motion is powered by interactions with specific lattice bonds are studied theoretically with the help of discrete-state stochastic "burnt-bridge" models. Molecular motors are depicted as random…
A central concern of molecular dynamics simulations are the potential energy surfaces that govern atomic interactions. These hypersurfaces define the potential energy of the system, and have generally been calculated using either predefined…
The interaction of condensed phase systems with external electric fields is crucial in myriad processes in nature and technology ranging from the field-directed motion of cells (galvanotaxis), to energy storage and conversion systems…
The relation between differential geometry of surfaces and some Heisenberg ferromagnet models is considered.
Metal nanowires and nanoparticles that facilitate surface plasmons are of contemporary interest in nanophotonics, thermoplasmonics and optoelectronics. They facilitate not only subwavelength light propagation and localization capabilities,…
The thermodynamics of strongly anisotropic crystalline surfaces is analogous to that of a binary mixture exhibiting phase separation. On a metastable planar surface, formation of stable orientations requires a nucleation process, in which…
We use molecular dynamic to simulate the directional growth of binary mixtures. our results compare very well with analitical and experimental results. This opens up the possibility to probe growth situations which are difficult to reach…
We investigate the characteristic effects of nuclear motion on attosecond transient absorption spectra in molecules by calculating the spectrum for different model systems. Two models of the hydrogen molecular ion are considered: one where…
We describe a simple numerical simulation, suitable for an undergraduate project (or graduate problem set), of the Brownian motion of a particle in a Hooke-law potential well. Understanding this physical situation is a practical necessity…
The problem of proton-antiproton motion in the ${\rm H}$--${\rm \bar{H}}$ system is investigated by means of the variational method. We introduce a modified nuclear interaction through mass-scaling of the Born-Oppenheimer potential. This…
Chemical segregation and structural transitions at interfaces are important nanoscale phenomena, making them natural targets for atomistic modeling, yet interatomic potentials must be fit to secondary physical properties. To isolate the…
While there have been many developments in computational probes of both strongly-correlated molecular systems and machine-learning accelerated molecular dynamics, there remains a significant gap in capabilities in simulating accurate…