Research
Research
Research
Research
28+ open-access research outputs.
The coherent-state initial-value representation (IVR) for the semi-classical real-time propagator of a quantum system, developed by Herman and Kluk (HK), is widely used in computational studies of che…
We present a refined cellularization (Filinov filtering) scheme for the semiclassical Herman--Kluk propagator, which employs the inverse Weierstrass transform and optimal scaling of the cell's size wi…
We combine the semiclassical Herman--Kluk approximation with the coherence thermofield dynamics in order to evaluate vibrationally resolved electronic spectra at nonzero temperatures. In coherence the…
This short paper reports a study of the electronic dissociation energies, De, of water clusters from direct ab initio (mostly CCSD(T)) calculations and the q-AQUA and MB-pol potentials. These clusters…
We present an approximate semiclassical (SC) framework for mixed quantized dynamics in Wigner phase space in a two-part series. In the first article, we introduced the Adiabatic Hybrid Wigner Dynamics…
The Wigner phase space formulation of quantum mechanics is a complete framework for quantum dynamic calculations that elegantly highlights connections with classical dynamics. In this series of two ar…
Mixed Quantum Classical (MQC)-IVR is a recently introduced semiclassical framework that allows for selective quantization of the modes of a complex system. In the quantum limit, MQC reproduces the sem…
Herein, a multi-technique study was performed to reveal the elemental speciation and microphase composition in altered granitic rock collected from the Krunkelbach Valley uranium (U) deposit area near…
The semiclassical Double Herman-Kluk Initial Value Representation is an accurate approach to computing quantum real time correlation functions, but its applications are limited by the need to evaluate…
Semiclassical techniques constitute a promising route to approximate quantum dynamics based on classical trajectories starting from a quantum-mechanically correct distribution. One of their main drawb…
The Caldeira-Leggett model provides a compact characterization of a thermal environment in terms of a spectral density function. This simplicity has led to a variety of numerically exact quantum metho…
A unified viewpoint on the van Vleck and Herman-Kluk propagators in Hilbert space and their recently developed counterparts in Wigner representation is presented. It is shown that the numerical protoc…
Exactly solvable rererence potentials of several smoothly joined Morse-type components were constructed for the lowest two excimer states of Ar2 molecule. The parameters of the potentials have been as…
The distribution of Ge-O-Ge and Si-O-Si bond angles alpha in amorphous germania and silica is re-determined on the basis of diffraction experiments. The bond angle alpha joining adjacent tetrahedra is…
In situ rates of reductive dissolution in submerged shoreline sediments at Lake Tegel (Berlin, Germany) were measured with a novel hydrous manganese (Mn) oxide-doped gel probe sampler in concert with …
BACKGROUND: We have previously shown that subjects produce exaggerated manual forces in +3 Gz. When subjects execute discrete flight path changes in a flight simulator, their performance is less stabl…
The revision the Drinking Water Regulations will come into effect on 01.11.2011. Surveillance authorities and owners of drinking water supply systems had hoped for simplifications and reductions becau…
BACKGROUND: The association between maternal occupational exposure to specific chemical substances (organic solvents, carbon tetrachloride, herbicides, chlorophenols, polychlorinated biphenyls, aromat…
In summary, we have found biomonitoring to be a valuable adjunct to medical surveillance in a number of situations. Although the potential benefits are relatively easy to demonstrate, clear guidance m…
Metal ions of exogenous origin can penetrate into the hair and can be accumulated. Penetration and distribution of metal ions could be examined by means of electron microprobe-analysis. The dependence…
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