Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods
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The ab initio mol. dynamics method developed by Car and Parrinello combines an electronic structure method based on d. functional theory (DFT) with a classical mol. dynamics scheme. This provides a powerful, parameter-free tool to study the dynamics of mol ...
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Structural, electronic, and vibrational properties of NanMg clusters (n = 6-9, 18) have been detd. using the Car-Parrinello method. We find that in the energetically preferred structures the magnesium impurity is never located at the center of the cluster. ...
A review. The theor. modeling of chem. active transition metal (TM) centers is a notoriously difficult task. The metal-ligand interactions in these complexes are often highly directional and the concoction of suitable analytic interaction potentials can be ...
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We have studied the femtosecond dynamics of excitonic resonances in quantum well microcavities under strong excitation. Very strong non-linearities are observed, which bear clear resemblance to the non-linearities of an atomic two-level system. The fact th ...
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