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SUMMARY:Anharmonic and quantum effects in (bio)organic systems with first-
 principles accuracy - Dr Mariana Rossi\, Fritz Haber Institut
DTSTART:20171109T141500Z
DTEND:20171109T151500Z
UID:TALK78281@talks.cam.ac.uk
CONTACT:Bartomeu Monserrat
DESCRIPTION:Bio-organic components and materials are desirable tools for t
 he use in technological and medicinal applications due to their abundance\
 , low cost\, low toxicity\, and ease of fabrication. These systems\, howev
 er\, present an immense challenge for theoretical modeling due to the larg
 e conformational space they can explore at finite temperatures and the inh
 erent anharmonicity of their intra and intermolecular interactions. Moreov
 er\, the presence of light atoms increases the importance of nuclear quant
 um effects in these systems. In this talk\, I will discuss our recent effo
 rts in order to address the challenges mentioned above\, all of them based
  on density functional theory and molecular dynamics calculations. I will 
 discuss the challenges in exploring the conformational space of organic/in
 organic interfaces and discuss our recent methodological developments with
 in the field of path integral molecular dynamics — a theory that allows 
 the simulation of the quantum nature of nuclei in high-dimensional systems
 . These developments\, associated with a recent implementation of electric
  response within the framework of density functional perturbation theory i
 n the FHI-aims code and molecular dynamics simulations also allows us to o
 btain IR and Raman spectra for periodic systems\, including anharmonicitie
 s. 
LOCATION:TCM Seminar Room\, Cavendish Laboratory
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