calque
calque

Workshops

International Workshop on 'New challenges in Reduced Density Matrix Functional Theory: Symmetries, time-evolution and entanglement'

September 26, 2017 to September 29, 2017
Location : CECAM-HQ-EPFL, Lausanne, Switzerland
   EPFL on iPhone
   Visa requirements

A two-pronged approach to electron correlation in RDMFT

Joshua Hollett
University of Winnipeg, Canada

Abstract

In addressing the correlation problem of electronic structure theory, understanding and utility has been found in the partitioning of electron correlation into static and dynamic components [1]. Recently, we have taken this partitioning a step further in combining significantly different approaches to the correlation problem, density functional theory (DFT) and reduced density matrix functional theory (RDMFT), to separately capture both components of electron correlation [2]. I will discuss the key advantages of such an approach, along with, our recent progress in extending the method to open shells, and deriving an "on-top" density functional for dynamic correlation.



References

[1] D. K. Mok, R. Neumann and N. C. Handy, J. Phys. Chem. 100 6225 (1996).
[2] J. W. Hollett, H. Hosseini, and C. Menzies, J. Chem. Phys. 145 084106 (2016).