Density Matrix Renormalization Group Method in Quantum Chemistry

Topic: 
Density Matrix Renormalization Group Method in Quantum Chemistry
Date & Time: 
Wednesday, April 25, 2018 - 16:00 to 17:00
Speaker: 
Haibo Ma, Nanjing University
Location: 
Room 264, Geography Building, Zhongbei Campus, 3663 Zhongshan Road North, Shanghai

Abstract:
In recent years, the ab initio density matrix renormalization group (DMRG) method, which was originally introduced for solid state physics, has emerged as a promising quantum chemical approach that can deal with very large active spaces for strongly correlated systems. DMRG uses the eigenvalues of the subsystem’s reduced density matrix as the decimation criterion of the Hilbert space and keep a fixed number of renormalized states during the enlargement of the system, therefore it can be efficiently applied to very large 1D systems. In this presentation, I will introduce our recent works on the reconstruction of CASCI-type wave functions for a DMRG state using quantum information theory and genetic algorithm, and the quantum dynamics simulation of realistic electron-phonon systems using the adaptive time-dependent DMRG (t-DMRG) method.

Biography:
Haibo Ma obtained his B.Sc. degree and Ph.D. degree in Nanjing University in 2002 and 2007, respectively. After postdoctoral work at RWTH Aachen University in Germany from 2007 to 2009, he joined the School of Chemistry and Chemical Engineering in Nanjing University as an Associate Professor. His major research interests focus on the development of new quantum chemical methods for strongly correlated systems and the theoretical study of organic optoelectronic materials.

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Bi-Weekly Seminar Series by the NYU-ECNU Center for Computational Chemistry at NYU Shanghai