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Presentation: Ab initio modeling of materials for post-lithium and organic batteries: ab initio inspired design strategies and methodology issues

发布日期:2019-11-22    作者:     来源:     点击:

Ab initio modeling of materials for post-lithium and organic batteries: ab initio inspired design strategies and methodology issues

Invited by:Wenjian Liu (刘文剑)

Time: Nov. 25th. 2019(Monday)1430 pm  -1530 pm

青岛校区K1 淦昌苑308

Speaker:Sergei Manzhos (Centre Energie Materiaux Communications, Institut National de la Recherche Scientifique, Canada)

About the speaker

Sergei Manzhos is Associate Professor at the Centre Énergy Matériaux Télécommunications (EMT) of the Institut National de la Recherche Scientifique (INRS), Canada. He holds a Ph.D. in chemistry from Queen’s University (2005) and M.Sc. in radio physics from Kharkiv National University (1999). In 2004-2008 he was postdoctoral fellow and NSERC postdoctoral fellow at the Université de Montréal in the group of Prof. Tucker Carrington. He was Project Assistant Professor at the University of Tokyo (Department of Chemical System Engineering and Research Centre for Advanced Science and Technology) in 2008-2012, working in groups of Prof. Koichi Yamashina and Prof. Hiroshi Segawa. In 2012-2019, he was Assistant Professor (group leader) at the Department of Mechanical Engineering, National University of Singapore before joining INRS in 2019.

Prof. Manzhos’s research interests include computational modeling and design of materials for energy conversion and storage technologies as well as method development for computational spectroscopy and large-scale ab initio methods. He uses and develops machine learning based methods for these applications.\

About the presnetation:

I will first present an overview of our recent works on ab initio modelling and design of materials for next generation metal ion batteries, specifically active electrode materials for post-lithium and organic batteries including comparative studies of intercalation of ions differing by ion size (e.g. Li vs Na vs K) and valence (e.g. Li vs Mg vs Al) in different phases (including amorphous) of several prospective active electrode materials. I will highlight conceptual and methodology issues one has to deal with when modelling battery materials.

In the second part of the talk I will present the rectangular collocation method for solving the Schrödinger equation without converging integrals. This helps handle problems which pose difficulties with the variational approach such as, in the case of nuclei Schrödinger equation, calculation of vibrational spectra at interfaces, where potential energy surfaces are usually unavailable and ab initio calculations are costly. In the case of the electronic Schrödinger equation, singularities of the potential are dealt with trivially and one can easily use Slater type functions.

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