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SUMMARY:Chemical applications of Density Matrix Renormalization Group - Dr
 . Sandeep Sharma\, Princeton University
DTSTART:20140523T110000Z
DTEND:20140523T120000Z
UID:TALK52748@talks.cam.ac.uk
CONTACT:Dr. Judith B. Rommel
DESCRIPTION:*Density matrix renormalization group (DMRG) is a method that 
 is capable of describing strongly correlated quantum systems. In this talk
  I will give a brief pedagogical overview of the method along with recent 
 technical advances that have allowed DMRG to treat challenging chemistry o
 f metalloenzymes on the one end and the ultra high accuracy energetics of 
 small molecules on the other end. \n\n    The power of DMRG will be demons
 trated by studying the chemistry of the Fe2S2 and Fe4S4 clusters that are 
 ubiquitous biological motifs performing electron transfer and storage in b
 iological processes ranging from photosynthesis and nitrogen fixation. All
  previous attempts to study these clusters\, both theoretically and experi
 mentally\, had assumed the validity of empirical models like the Anderson'
 s Heisenberg-Double-Exchange hamiltonian (HDE) that had so far remained un
 tested. By directly calculating over hundred low lying states for these cl
 usters ab-initio without any model assumptions\, it was shown that the sim
 ple HDE model was qualitatively incorrect and underestimates the number of
  low-lying states by an order of magnitude.*
LOCATION:Unilever Lecture Theatre\, Department of Chemistry
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