Density Functional based molecular dynamics simulations and their quantum mechanical/molecular mechanical (QM/MM) extensions are powerful tools for the investigation of quantum mechanical phenomena in extended systems. However, the time scale that can be covered in such simulations is still limited even when they are used in combination with enhanced sampling techniques. To make first-principles based simulations more efficient; we have developed a new highly flexible interface for multiscale simulations in CPMD together with novel schemes for the calculation of exact exchange within plane wave calculations. Through the extensive use of multiple-time step techniques and combinations with algorithms from artificial intelligence (AI), first-principles based molecular dynamics simulations can be sped up by several orders of magnitude.  This combination of traditional computational chemistry methods with approaches from AI constitutes an exceptionally powerful recipe for next-generation first-principles based multiscale simulations. In this talk, some illustrative applications from biological systems to material science will be presented.<br/>

Accelerating first-principles based molecular dynamics simulations with machine learning

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.