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UID:a635dc31-8a41-443a-8f61-c38d59ff52ac@nexttoyou
DTSTAMP:20261106T172727Z
DTSTART:20261118T211000Z
DTEND:20261118T221000Z
SUMMARY:Physics and Astronomy Colloquium - Dr. Sharon Hammes-Schiffer
LOCATION:Gore Hall 103\, Gore Hall\, University of Delaware\, Newark\, DE 
 19716\, USA
DESCRIPTION:"Nuclear-Electronic Orbital Theory: Exploring Nuclear Quantum 
 Effects in Chemistry and Materials"\n\nPresented by Sharon Hammes-Schiffe
 r\, A. Barton Hepburn Professor of Chemistry from Princeton University.\n
 \nThe nuclear-electronic orbital (NEO) approach directly incorporates nuc
 lear quantum effects and non-Born-Oppenheimer effects into quantum chemis
 try calculations and molecular dynamics simulations. This approach treats
  specified nuclei\, typically protons\, quantum mechanically on the same 
 level as the electrons with multicomponent density functional theory (DFT
 ) or wavefunction methods\, such as coupled-cluster and multireference ap
 proaches. Nuclear delocalization and anharmonic zero-point energy are inh
 erently included in energy calculations\, geometry optimizations\, reacti
 on paths\, and dynamics. The NEO approach also provides accurate descript
 ions of excited electronic\, vibrational\, and vibronic states\, as well 
 as nuclear tunneling and nonadiabatic dynamics. The real-time NEO methods
  enable nonequilibrium nuclear-electronic quantum dynamics simulations be
 yond the Born-Oppenheimer approximation for investigating thermal and pho
 toexcited chemical reactions. NEO calculations can be performed in implic
 it or explicit solvent\, proteins\, or periodic solids. This talk will pr
 esent foundational and recently developed NEO methods as well as a wide r
 ange of applications. The applications will include water clusters\, prot
 on-coupled electron transfer\, hydrogen tunneling dynamics\, photoindu\n\
 nhttp://next-to-u.app/events/a635dc31-8a41-443a-8f61-c38d59ff52ac
URL:http://next-to-u.app/events/a635dc31-8a41-443a-8f61-c38d59ff52ac
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