相关论文: Modeling Na clusters in Ar matrices
An exchange-correlation energy functional beyond the local density approximation, based on the exchange-correlation kernel of the homogeneous electron gas and originally introduced by Kohn and Sham, is considered for electronic structure…
The prediction of the equation of state and the phase behavior of simple fluids (noble gases, carbon dioxide, benzene, methane, short alkane chains) and their mixtures by Monte Carlo computer simulation and analytic approximations based on…
The optical properties of molecules close to plasmonic nanostructures greatly differ from their isolated molecule counterparts. To theoretically investigate such systems in a Quantum Chemistry perspective, one has to take into account that…
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…
Description of a nuclear system in its ground state and at low excitations based on the equation of state (EoS) around normal density is presented. In the expansion of the EoS around the saturation point additional spin polarization terms…
The computational study of the interaction between charged, ligand-protected metal nanoparticles and model lipid membranes has been recently addressed both at atomistic and coarse grained level. Here we compare the performance of three…
As characteristic lengths in plasmonics rapidly approach the sub-nm regime, quantum-informed models that can capture those aspects of the quantum nature of the electron gas that are not accessible by the standard approximations of classical…
Assemblies of closely separated gold nanoparticles exhibit a strong collective plasmonic response due to coupling of the plasmon modes of the individual nanostructures. In the context of self-assembly of nanoparticles, closed packed 2D…
Accurate, yet computationally efficient energy functions are essential for state-of-the art molecular dynamics (MD) studies of condensed phase systems. Here, a generic workflow based on a combination of machine learning-based and empirical…
The coagulation enhancement factor due to electrostatic (Coulomb and polarization-induced) interaction between silicon nanoparticles was numerically computed for different nanoparticle sizes and charges in typical low-emperature…
The momentum-dependent local-ansatz (MLA) wavefunction describes well correlated electrons in solids in both the weak and strong interaction regimes. In order to apply the theory to the realistic system, we have extended the MLA to the…
The absorption-ablation-excitation mechanism in laser-cluster interactions is investigated by measuring Rayleigh scattering of aerosol clusters along with atomic emission from phase-selective laser-induced breakdown spectroscopy (PS-LIBS).…
Quasi-phase matched direct laser acceleration (DLA) of electrons can be realized with guided, radially polarized laser pulses in density-modulated plasma waveguides. A 3-D particle-in-cell model has been developed to describe the…
Applying the analytical closed-form solutions of the 'quasi-static' potential distribution around two conjoined resonant half-cylinders with different permittivities, reported in the first part of our manuscript, here we interpret these…
The vibrational density of states (VDOS) of nanoclusters and nanocrystalline materials are derived from molecular-dynamics simulations using empirical tight-binding potentials. The results show that the VDOS inside nanoclusters can be…
This work studies the region of nanoparticle growth in atmospheric pressure carbon arc. Detection of the nanoparticles is realized via the planar laser induced incandescence (PLII) approach. Measurements revealed large clouds of…
Lattice models parameterized using first-principles calculations constitute an effective framework to simulate the thermodynamic behavior of physical systems. The cluster expansion method is a flexible lattice-based method used extensively…
Quasi-static transport measurements are employed to characterize a few electron quantum dot electrostatically defined in a GaAs/AlGaAs heterostructure. The gate geometry allows observations on one and the same electron droplet within a wide…
Embedded defects proposed long ago (Z-vortices and Nambu monopoles) have been successfully searched for in 3D equilibrium lattice studies within the standard model near the electroweak phase transition and the crossover (which follows it…
The life-times due to Auger-electron emission for a hole on a deep electronic shell of neutral and charged sodium clusters are studied for different sizes. We consider spherical clusters and calculate the Auger-transition probabilities…