Automated all-functionals infrared and Raman spectra
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We treat homogeneous electric fields within density functional calculations with periodic boundary conditions. A nonlocal energy functional depending on the applied field is used within an ab initio molecular dynamics scheme. The reliability of the method ...
Mass selected cluster deposition is discussed with respect to three questions: what is the integrity of the clusters after deposition; are they uniform in terms of size and isomerisation; and finally what is the influence of the support on the clusters? Th ...
We propose a definition for the dipole of an individual molecule in a molecular solid or fluid. This problem is currently dealt with by partitioning-according to some prescription-the continuous electron density of the condensed phase. Instead, here we foc ...
This thesis is devoted to the study of Raman scattering from first-principles. We develop two different methods to calculate Raman spectra of large model structures. The first method concerns the extension of the perturbative variational approach for the c ...
The density functional theory (DFT) is a recognised method for the calculation of electronic properties of materials. As such it can also be used for the calculation of energy loss near edge structures. Some care has to be taken since the DFT is intended f ...
Spectroscopic monitoring techniques have many advantages for bioprocess monitoring and control, including simultaneous multi-analyte detns., in-situ sterilizability, and low maintenance during operation. This study discusses the combined application of flu ...
We have constructed maximally localized Wannier functions for prototype structures of solid molecular hydrogen under pressure, starting from local-density approximation and tight-binding Bloch wave functions. Each occupied Wannier function can be associate ...
We present infrared and Raman measurements of magnetite (Fe3O4). This material is known to undergo a metal-insulator and a structural transition (Verwey transition) at T-V = 120 K. The structural aspect of the Verwey transition is disclosed by the appearan ...
We investigate the accuracy of the weighted-density approximation (WDA) in predicting the dielectric response of materials from first-principles. WDA is a genuinely non-local formulation for the exchange-correlation term of density-functional theory. Still ...
We investigate structural, electronic, dynamical, and dielectric properties of zircon (ZrSiO4) within density-functional theory. The atomic structure is fully relaxed and the structural parameters are found to differ by less than 1.5% from the experimental ...
