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SUMMARY:Systematic improvement of molecular excited state calculations by 
 inclusion of nuclear quantum motion - Antonios Alvertis
DTSTART:20201021T103000Z
DTEND:20201021T113000Z
UID:TALK153172@talks.cam.ac.uk
CONTACT:Angela Harper
DESCRIPTION:Many theoretical studies of excited state molecules aim to pro
 vide accurate solutions to the electronic Schrödinger equation in order t
 o produce energies that can be compared to experiment. However\, nuclear q
 uantum motion\, which is usually ignored\, can also affect exciton energie
 s\, as we showed in a recent study [Alvertis et al. Physical Review B\, 10
 2\, 081122(R) (2020)]. Here we provide an intuitive picture for the effect
  of nuclear quantum motion on exciton energies and find that zero-point nu
 clear quantum fluctuations can significantly affect the energies of low-ly
 ing excited states. We compute the vibration-induced corrections to excito
 n energies on a large set of diverse molecules by combining TDDFT with Mon
 te Carlo sampling techniques based on finite difference methods. We show t
 hat incorporating nuclear zero-point energy effects can lead to correction
 s of up to 1.1 eV on computed exciton energies. We compare our results wit
 h a benchmark set of molecules in the literature [Schreiber et al. Journal
  of Chemical Physics\, 128\, 134110 (2008)] finding that the correction to
  excited state energies by incorporating nuclear quantum motion\, and with
 out any adjustable parameters\, leads to vastly improved agreement with ex
 perimental results\, while maintaining a low computational cost. We theref
 ore establish nuclear quantum motion as a critical factor towards the accu
 rate calculation of exciton energies.\n\nJoin Zoom Meeting:\n* https://bha
 m-ac-uk.zoom.us/j/85702415099?pwd=VTh5aFZ4Sm9Nc1dxZXYwelJpc1JtZz09\n* Meet
 ing ID: 857 0241 5099\n* Passcode: 501623
LOCATION:Zoom
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