ASM2019 is a first-of-its-kind event dedicated to advanced computational methods such as Density Functional Theory (DFT), Molecular Dynamics (MD) simulation techniques and their applications to solve various multiscale and multidisciplinary research problems. The aim of the event is to bring together researchers and scientists working in various computational methods to exchange ideas in state-of-the-art methods in electronic and atomic structure. With multiple parallel sessions having more than 30 invited talks, we hope to initiate discussions that can lead to new research concepts and identify new research directions. This five-day hands-on tutorial workshop cum symposium introduces the basic and current developments in DFT, MD and beyond methodologies for an intended audience of researchers entering the field, predominantly PhD. students and postdocs. Morning lectures on the hot topics will be given by experts in the field, complemented by afternoon hands-on sessions - to deepen selected topics.
The workshop on Density Functional Theoretical calculations will cover the basic principles and advance simulations, with calculations of material properties. Modeling of catalytic reactions will include calculations of geometrically optimized structures, binding energy of adsorbates on a heterogeneous catalyst surface, identification of the transition state, reaction and activation energies and construction of a volcano reactivity plot for the screening and design of transition metal catalyst surfaces using ab initio microkinetic modeling. The software packages will include CatMAP (Stanford University) and others (full list will be available soon)
The workshop on Molecular Dynamics (MD) simulations will introduce basics of length and Time Scales; all-atom, ab initio and coarse-grained simulations; Force-fields, CHARMM, OPLS, AMBER etc; Computing static and dynamic properties of simple and complex liquids from the simulation trajectories; Free energy estimations; collective variables with examples. (details will be available soon)