New Horizons in Computational Chemistry Software (eBook)

This volume presents the current status of software development in the field of computational and theoretical chemistry and gives an overview of the emerging trends. The challenges of maintaining the legacy codes and their adaptation to the rapidly growing hardware capabilities and the new programming environments are surveyed in a series of topical reviews written by the core developers and maintainers of the popular quantum chemistry and molecular dynamics programs. Special emphasis is given to new computational methodologies and practical aspects of their implementation and application in the computational chemistry codes. Modularity of the computational chemistry software is an emerging concept that enables to bypass the development and maintenance bottleneck of the legacy software and to customize the software using the best available computational procedures implemented in the form of self-contained modules. Perspectives on modular design of the computer programs for modeling molecular electronic structure, non-adiabatic dynamics, kinetics, as well as for data visualization are presented by the researchers actively working in the field of software development and application. This volume is of interest to quantum and computational chemists as well as experimental chemists actively using and developing computational software for their research.

Michael Filatov received his PhD in 1992 with a thesis in Computational Physical Chemistry at the Institute of Catalysis in Novosibirsk, Russia. After that he has been a postdoctoral fellow with Walter Thiel at the University of Zürich, Switzerland, and with Sason Shaik at the Hebrew University of Jerusalem, Israel. In 2000, he was appointed assistant professor at the University of Gothenburg, Sweden, and between 2005 and 2011 he was a professor of chemistry at the University of Groningen, Netherlands. Afterwards, he was an EU research fellow at the University of Bonn, Germany, and a senior research scientist at the Ulsan National Institute of Science and Technology, South Korea. Since 2018, Michael is working as a research professor at the Kyungpook National University in Daegu, South Korea. His research interests focus on the development of computational methodologies for modeling ground and excited electronic state properties of organic, bio-inorganic and inorganic compounds and their application to modeling the non-adiabatic dynamics.