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SUMMARY:Simulating the Quantum Behavior of Matter: Algorithms and Applicat
 ions  - Professor Michele Ceriotti\, EPFL
DTSTART:20190424T131500Z
DTEND:20190424T141500Z
UID:TALK111238@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:Both electrons and nuclei follow the laws of quantum mechanics
 \, \nand even though classical approximations and/or empirical \nmodels ca
 n be quite successful in many cases\, a full quantum \ndescription is need
 ed to achieve predictive simulations of matter. \nTraditionally\, simulati
 ons that treat both electrons and nuclei as \nquantum particles have been 
 prohibitively demanding. In this talk I \nwill present several recent algo
 rithmic advances that have increased \ndramatically the range of systems t
 hat are amenable to quantum modelling: \non one hand\, by using accelerate
 d path integral schemes to treat the nuclear \ndegrees of freedom\, and on
  the other by using machine-learning \npotentials to reproduce inexpensive
 ly high-end electronic-structure\ncalculations. I will give examples of bo
 th approaches\, and discuss\nhow the two can be used in synergy to make fu
 lly quantum modelling affordable. 
LOCATION:Department of Chemistry\, Cambridge\, Unilever lecture theatre
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