Pushing the boundaries of high-precision quantum chemical calculations on large molecular systems

PhD defence, Friday 12 August 2016, Yang Min Wang

2016.08.12 | Karen Konradi

Yang Min Wang

Electronic structure calculations have become an essential tool for the interpretation and rationalization of experimental results in chemistry and an integral part of many important branches of science, e.g. material science, molecular biology, pharmacology and astrophysics. One of the most successful electron-structure methods is the coupled cluster (CC) methods. However, applying CC methods in their conventional formulation to large molecular systems is practically impossible due to two major roadblocks: the steep scaling of the computational cost with system size and the slow convergence of the correlation energy with respect to the expansion of the one-electron basis. 

 

In his PhD studies, Yang Min Wang has developed a new strategy to solve these problems by combining a local correlation method (DEC) with an explicitly correlated method (F12-theory). This work will ultimately push the boundaries of high-precision quantum chemical calculations on large molecular systems.

 

Time: Friday 12 August 2016 at 14.15

Place: Aud. I, Department of Chemistry, Aarhus University, Langelandsgade 140, 8000 Aarhus C

Title of dissertation: Explicitly Correlated Methods in a Divide Expand Consolidate Context

Contact information: Yang Min Wang, e-mail: ymwang@chem.au.dk, tlf.: 28 44 47 24

Members of the assessment committee:

Professor Dr. Willem M. Klopper, Institut für Physikalische Chemie, Karlsruher Institut für Technologie, Tyskland

Associate professor Thomas Bondo Pedersen, Department of Chemistry, University of Oslo, Norge

Professor Ove Christiansen, Institut for Kemi, Aarhus Universitet (chair)

Main supervisor:

Professor Poul Jørgensen, Department of Chemistry, Aarhus University

Language: The dissertation will be defended in English

 

The defence is public.

The dissertation is available for reading at the Graduate School of Science and Technology/GSST, Ny Munkegade 120, building 1521, room 112, 8000 Aarhus C.

PhD defence
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Revised 03.07.2017