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SUMMARY:Ground-state properties of metals from wavefunction quantum chemis
 try - Verena A. Neufeld\, Columbia University
DTSTART:20220509T133000Z
DTEND:20220509T140000Z
UID:TALK173981@talks.cam.ac.uk
CONTACT:Chuck Witt
DESCRIPTION:Wavefunction quantum chemistry methods such as coupled cluster
  theory are now being applied to solid systems [1]. While more expensive i
 n computational cost\, they promise to give ab initio properties with a mo
 re obvious systematic improvable accuracy than density functional theory (
 DFT). Metals prove challenging for wavefunction methods due to the vanishi
 ng gap. We studied the bulk modulus\, lattice parameter and cohesive energ
 y of lithium and aluminium with coupled cluster singles and doubles (CCSD)
  [2]. To reduce the CCSD error\, a coarse grained version of perturbative 
 triples was tested as well as scaling the energy using information from th
 e CCSD error in the uniform electron gas [3].\n\nReferences:\n\n[1] See e.
 g. Bartlett and Musiał\, RMP 79\, 291 (2007)\, Hirata et al.\, JCP 120\, 
 6 (2004)\, Booth et al.\, Nature 493\, 7432 (2013)\, McClain et al.\, JCTC
 \, 13\, 3 (2017).\n\n[2] Neufeld\, Ye and Berkelbach\, arXiv:2204.01563.\n
 \n[3] Shepherd\, JCP 145\, 031104 (2016)\, Ceperley and Alder\, PRL 45\, 5
 66 (1980).
LOCATION:Venue to be confirmed
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