Nanoscale Simulations
ETH Zurich - Nanoscale Simulations - About Us 
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About Us

Introductory Lecture: Converting petaflops in nanometers and sunlight into electricity


watch video here

Modern Density functional theory for complex systems

Our research focus is to enable modeling at the nanoscale to study systems with impact on our sustainable energy future as well as systems of fundamental importance. To do so, we de­velop a new generation of simulation software that extends the length, time and accuracy scales of simulation based on electronic structure theory. New theories and algorithms are im­plemented, exploiting the latest computer hardware and massive parallelism. For example, linear scaling density functional theory enables the simulation of millions of atoms without the need for empirical parameters. Electronic structure methods that go beyond the mean­-field description faithfully describe weak interactions that are essential for self-assembly on sur­faces or crystallization of molecules. These tools are made freely available via the CP2K project.

To establish these developments a wide range of projects is ongoing in fields such as aqueous chemistry, computational electro-chemistry, and dye sensitized solar cells, including struc­ture, dynamics, thermodynamics and spectroscopy. We aim to extend atomistic simulation ca­pabilities all the way to the device level, to arrive at a virtual lab in which, for example, elec­trochemical device performance can be assessed from a knowledge of atomic constituents.


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