Physical Chemistry Seminar

Chemistry Seminar Program


Physical Chemistry Seminar
Professsor Adam Wasserman
Monday, February 25th
"Partition Density Functional Theory"

 
4:15pm Braun Lecture Hall
S.G. Mudd Building
Stanford University

This seminar is free and open to the public.  All Stanford University Chemistry Students are encouraged to attend this special event.



About the Seminar:
Partition Density Functional Theory (PDFT) provides a formally exact method for obtaining molecular properties from self-consistent calculations on isolated fragments [1]. For a given choice of fragmentation, PDFT outputs the (in principle exact) molecular energy and density, as well as fragment densities that sum to the correct molecular density. I describe various aspects of the development, implementation, and application of PDFT [2], and our progress in understanding the behavior of the fragment energies as a function of fragment occupations [3]. I also discuss implications for ground-state Density Functional Theory, such as the promise of PDFT to avoid the static-correlation and self-interaction errors of approximate density functionals. [1] P. Elliott, K. Burke, M.H. Cohen, and A. Wasserman, Phys. Rev. A 82, 024501 (2010). [2] J. Nafziger, Q. Wu, and A. Wasserman, J. Chem. Phys. 135, 234101 (2011). [3] R. Tang, J. Nafziger, and A. Wasserman, Phys. Chem. Chem. Phys. 14, 7780 (2012).


About the Speaker:
Born in Israel, grew up in Colombia, received B.S. in Chemistry in 1999 from Universidad Nacional de Colombia. After obtaining a PhD in Physical Chemistry from Rutgers in 2005 (with Kieron Burke) and working for 3 years at Harvard as a postdoctoral fellow (with Eric Heller), Adam joined Purdue University in 2008 as an Assistant Professor of Chemistry.



Questions:
Please Contact Patricia Dwyer at 650-723-4770