DPG Phi
Verhandlungen
Verhandlungen
DPG

Berlin 2018 – wissenschaftliches Programm

Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe

MM: Fachverband Metall- und Materialphysik

MM 76: Methods in Computational Materials Modelling (methodological aspects, numerics)

MM 76.3: Vortrag

Freitag, 16. März 2018, 11:45–12:00, TC 006

Generalized Langevin Thermostats for Tuning Dynamical Properties in Quantum Dynamics — •Mariana Rossi1, Venkat Kapil2, and Michele Ceriotti21Fritz Haber Institute of the Max Planck Society, Berlin, Germany — 2EPFL, Switzerland

Generalized Langevin Equation (GLE) thermostats have been used very effectively as a tool to manipulate and optimize the sampling of thermodynamic ensembles and the associated static properties. Here [1] we show that a similar, exquisite level of control can be achieved for the dynamical properties computed from thermostatted trajectories. By developing quantitative measures of the disturbance induced by the GLE to the Hamiltonian dynamics of a harmonic oscillator, we show that these analytical results accurately predict the behavior of strongly anharmonic systems.We address the use of thermostats in the context of approximate path-integral-based models of quantum nuclear dynamics, demonstrating that a custom-tailored GLE can alleviate some of the artifacts associated with these techniques, improving the quality of results for the modelling of vibrational dynamics of molecules, liquids and solids. Finally we show the power of this technique by showing the importance of nuclear quantum effects in the close to full suppression of NH stretch signals in porphyrin derivatives. [1] M. Rossi, V. Kapil, M. Ceriotti, JCP 148, 102301 (2018)

100% | Mobil-Ansicht | English Version | Kontakt/Impressum/Datenschutz
DPG-Physik > DPG-Verhandlungen > 2018 > Berlin