Collective rotation from ab initio theory

Ab initio molecular orbital theory

Ab Initio Studies of Rotation and Solvent Effects for two important membrane molecules: DPPC and DMPC

DPPC (dipalmitoylphosphatidylcholine) and DMPC (dimyristoylphosphatidylcholine) are taken asphospholipids with an equal polar heads and with the difference in the length of hydrocarbonchains. Results obtain from the structural optimization of the isolated DPPC and DMPC in the gasphase, at the Hartree-Fock level of theory by means of STO-3g,3-21G, 6-31G and 6-31G* basissets. the most important d...

Electronic excitations, spectroscopy and quantum transport from ab initio theory

Spectroscopy and quantum transport constitute powerful ways to study the physics of matter and to access the electronic and atomic structure. Excitations, in turn determined by the electronic and atomic structure, lie at the origin of spectroscopy and quantum transport. Ab initio calculation of excited states requires to go beyond ground-state density-functional theory (DFT). In this work we re...

Ab initio molecular dynamics: Theory and Implementation

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Nonhydrodynamic Collective Processes in Molten Salts: Theory and Ab Initio Simulations

We review recent progress in theory and ab initio simulations of collective dynamics in molten salts. Main focus is made on the dispersion of nonhydrodynamic optic-like excitations. A concept of “bare” propagating modes is used for the analysis of polarization effects on the dispersion of longitudinal optic modes. Ab initio molecular dynamics in combination with the generalized modes approach i...