Exploring coloured thermal baths as a tool for rate and diffusion calculations
Location: CECAM-HQ-EPFL, Lausanne, Switzerland
Organisers
Generalised Langevin Equations (GLE) are emerging as an interesting tool for efficient and accurate approximate engines for the simulation of static and time-dependent quantum properties. In particular, Langevin equations with colored noise are often used either to facilitate convergence of path integral based calculations of static properties [1], or to mitigate pathologies of path integral based dynamics in computing, for example, vibrational spectra [2]. The Quantum Themal Bath approach [3,4], which combines a classical deterministic part of the dynamics of the system with a colored noise reproducing the power spectral density of quantum harmonic oscillators, has also been shown to be an interesting scheme due to the promise of reduced numerical cost compared to path integrals. Interest in the method is further motivated by the recent development of the adaptive QTB (adQTB) method [5] that mitigate, or eliminate completely, the so-called Zero Point Energy leakage problem associated with the initial implementations of the approach. Even more recently, adQTB has been show to simulate non-trivial vibrational features such as overtones, combination bands and Fermi resonances with remarkable accuracy [6]. In spite of these encouraging results, more work is needed to fully establish the potential and limitations of adQTB in particular when discussing dinamical properties other than vibrational spectra. In this focus meeting, two new types of calculations will be discussed together with their formal challenges within the adQTB approach: the calculation of rates and of diffusion coefficients. Very little, if any, work exists on these specific problems and the work planned in this alternative format workshop intends to discuss current efforts on relatively simple model systems, focusing on open issues and work together towards solving them. A key feature of this meeting will be the active participation of PhD students working in the area who will
References
Simon Huppert (Sorbonne Université) - Organiser
Switzerland
Sara Bonella (CECAM HQ) - Organiser