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We present an implementation of analytical quantum mechanical molecular gradients within the polarizable embedding (PE) model to allow for efficient geometry optimizations and vibrational analysis of molecules embedded in large, geometrically frozen enviro ...
Here, I report on a cryogenic cavity optomechanics experiment that has been set up with the goal to cool a mechanical degree of freedom of a fused silica microtoroidal resonator into the quantum regime by means of a combination of cryogenic and laser cooli ...
A systematic analysis of decoherence rates due to electron-phonon interactions for optical transitions of rare-earth dopant ions in crystals is presented in the frame of the point charge model. For this model, the large value of any one of the matrix eleme ...
We consider the properties of charged domain walls in ferroelectrics as a quantum problem. This includes determination of self-consistent attracting 1D potential for compensating charge carriers, the number and positions of discrete energy levels in this p ...
The aim of this thesis is to characterize the properties of a Josephson junction in a Scanning Tunneling Microscope (STM) at millikelvin temperatures and to implement Josephson STM (JSTM) as a versatile probe at the atomic scale. To this end we investigate ...
The current state of the art of Quantum Mechanical/molecular mechanical (QM/MM) molecular dynamics approaches in ground and electronically excited states and their applications to biological problems is reviewed. For a complete description of quantum pheno ...
We derive a somewhat crude, yet very efficient semiclassical approximation for computing nonadiabatic spectra. The resulting method, which is a generalization of the multiple-surface dephasing representation, includes quantum effects through interference o ...
Let Q be a Riemannian G-manifold. This paper is concerned with the symmetry reduction of Brownian motion in Q and ramifications thereof in a Hamiltonian context. Specializing to the case of polar actions, we discuss various versions of the stochastic Hamil ...
Semiconductor quantum dots have emerged as promising candidates for the implementation of quantum information processing, because they allow for a quantum interface between stationary spin qubits and propagating single photons(1-3). In the meantime, transi ...
Path integral implementation of the quantum instanton approximation currently belongs among the most accurate methods for computing quantum rate constants and kinetic isotope effects, but its use has been limited due to the rather high computational cost. ...