Nanoscale Simulations

The power of AIMD

The power of AIMD is its ability to describe the time evolution of a wide range of atomistic and molecular processes at the electronic level. It can be considered a microscope with ultra-high resolution in space and in time, and qualitative insight is readily obtained from observing the system's dynamics. Furthermore, this level of detail allows for extracting in a quantitative way a wide range of information and properties, such as dynamical (e.g. diffusion or recrossing probabilities), thermodynamic (e.g. free energy differences), spectral and electronic properties (e.g. IR, UV, NMR, ...).

The weakness of AIMD is the associated computational cost, which necessarily limits the accuracy of the electronic structure method, the size of the system that can be treated, and the simulated time. 10 years ago, gradient corrected DFT, tens of atoms, and a couple of picoseconds of MD were state of the art. I took this weakness as an opportunity for innovation. Extending the accuracy, the length and the timescales of AIMD has become the focus of my research. The capability to simulate complex systems with an accuracy sufficient to complement or even replace experiment is the declared goal.


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