Qingdao Institute for Theoretical and Computational Sciences
Overview
Qingdao Institute for Theoretical and Computational Sciences (QiTCS) was established in December, 2018, withProf. Dr. Wenjian Liu, elected member ofInternational Academy of Quantum Molecular Science, as the founding director.QiTCS is an independent research institute, focusing on new theories, methodologies, algorithms, software and real-life applications in chemistry, biophysics, materials, condensed matter and mathematics. In each of the five disciplines there will be 2 to 3 principle investigators, each of whom may lead a group of 2 to 3 assistants (full professors, associate professors, assistant professors, etc.), leading to 40+ faculty members in total. Together with a large of number of postgraduate students and postdocs,460m2office space, as well as supercomputers, QiTCS will be an ideal platform for carrying out cutting-edge researches in theoretical and computational sciences.
Key facts
Faculty: 6
Professors:4
Undergraduates: 0
Postgraduates:11
Majors:
1)Computational chemistry
2)Computational biophysics
3)Computational materials science
4)Computational physics
5)Computationalmathematics
Research Highlights
1.Relativistic Molecular Quantum Mechanics
Prof. Wenjian Liu developed a series of new relativistic many-electron Hamiltonians, including effective quantum electrodynamics (eQED), quasi-four-component (Q4C), exact two-component (X2C),andspin-separated X2C (sf-X2C+soc-DKHn/X2Cn/BSSn), based on which a continuous and complete "Hamiltonian Ladder" has been established, from which one can pick up the right Hamiltonian according to the target physics and accuracy.
2.The Static-Dynamic-Static Framework for Strongly Correlated Electrons
Prof. Wenjian Liu proposed a novel static-dynamic-static (SDS) framework for strongly correlated electrons, based on which a series of new wavefunction based correlation methods (SDSCI,SDSPT2,iCI, iCIPT2, etc.) have been designed and implemented. Inparticular,theiCI (iterativeconfigurationinteraction)methodcan converge from aboveto theexact solution within just a few iterations, by constructing and diagonalizing a 3-by-3 matrix in eachmacro/microiteration.When further combined with the local representation, selection of important configurations, and perturbative treatment of dynamic correlation, iCI can handle large strongly correlated molecular systems.
3. Relativistic Theories of Electric and Magnetic Properties
Prof. Wenjian Liu proposed a series of time-dependent density functional theories (4C/X2C-TD-DFT, FLMO-TD-DFT, S-TD-DFT, NAC-TD-DFT) for electronically excited states and relativistic theories of NMR and NSR parameters (4C/X2C-NMR/NSR).
