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SUMMARY:The Sum of its Parts: MBE-FCI Theory - Dr Janus Juul Eriksen\, Uni
 versity of Bristol
DTSTART:20200226T141500Z
DTEND:20200226T151500Z
UID:TALK136264@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:Leveraged by the technological progress of high-performance sc
 ientific computing over the past half-century\, the field of quantum chemi
 stry has flourished notably. As a result\, molecular properties of small- 
 to modest-sized species may nowadays be computationally predicted to withi
 n unparalleled accuracy. This is particularly true in the wake of the rece
 nt renaissance of full configuration interaction (FCI)-level methodologies
 \, albeit only if these can prove themselves sufficiently robust and versa
 tile to be routinely applied to a variety of chemical problems of interest
 .\nIn this talk\, one such avenue towards FCI-level results in medium to l
 arge one-electron basis sets\, the recently introduced many-body expanded 
 full configuration interaction (MBE-FCI) method [1-4]\, will be discussed.
  Specifically\, I will review the fundamentals of MBE-FCI theory for state
 s of any spin multiplicity – be they dominated by weak or strong electro
 n correlation – in addition to recent capability enhancements.\n\n[1]: E
 riksen\, J. J.\, Lipparini\, F.\; Gauss\, J.: Virtual Orbital Many-Body Ex
 pansions: A Possible Route Towards the Full Configuration Interaction Limi
 t. J. Phys. Chem. Lett.\, 8\, 4633 (2017) [2]: Eriksen\, J. J.\, Gauss\, J
 .: Many-Body Expanded Full Configuration Interaction. I. Weakly Correlated
  Regime. J. Chem. Theory Comput.\, 14\, 5180 (2018)\n[3]: Eriksen\, J. J.\
 , Gauss\, J.: Many-Body Expanded Full Configuration Interaction. II. Stron
 gly Correlated Regime. J. Chem. Theory Comput.\, 15\, 4873 (2019)\n[4]: Er
 iksen\, J. J.\, Gauss\, J.: Generalized Many-Body Expanded Full Configurat
 ion Interaction Theory. J. Phys. Chem. Lett.\, 10\, 7910 (2019)
LOCATION:Department of Chemistry\, Cambridge\, Unilever lecture theatre
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