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SUMMARY:Atomistic simulations of complex materials
DTSTART:20140224T131500
DTSTAMP:20260407T102403Z
UID:2e23b3d5f528a58ed316795c9cb22f203befdea5bc95587cdc8519ac
CATEGORIES:Conferences - Seminars
DESCRIPTION:Prof. Michele Ceriotti\, IMX\, EPFL\nComputer simulations that
  investigate matter at the atomic level are constantly getting more accura
 te and predictive. They are an invaluable companion to experiments for und
 erstanding the structure-properties relations of materials\, and the mecha
 nisms underlying their reactivity. Making atomistic modeling even more use
 ful cannot rely solely on the increase of bare number crunching power one 
 should also make efforts to develop better simulation techniques to captur
 e the complex behavior of materials with a reduced computational cost. Her
 e I will present two very different examples of this endeavor. Firstly\, I
  will discuss how atomistic simulations that use colored noise can describ
 e inexpensively the quantum nature of light nuclei [1-3]\, a subtle effect
  which is very important to evaluate quantitatively the properties of mate
 rials that contain hydrogen such as most of materials for energy applicati
 ons. Then\, I will discuss how machine-learning algorithms can be used to 
 simplify the description of structurally complex materials [4\,5] polypept
 ides\, for instance to assist the interpretation of large-scale simulation
 s\, but also to accelerate the sampling of rare events\, effectively exten
 ding the time scale that is amenable to modeling.\n[1] M. Ceriotti\, G. Bu
 ssi\, and M. Parrinello\, Phys. Rev. Lett. 102\, 020601 (2009)\n[2] M. Cer
 iotti\, G. Bussi\, and M. Parrinello\, Phys. Rev. Lett. 103\, 030603 (2009
 )[3] M. Ceriotti and D. E. Manolopoulos\, Phys. Rev. Lett. 109\, 100604 (2
 012)\n[4] M. Ceriotti\, G. A. Tribello\, and M. Parrinello\, PNAS 108\, 13
 023 (2011)\n[5] G. A. Tribello\, M. Ceriotti\, M. Parrinello\, PNAS 109 (1
 4)\, 5196\, (2012)\nBio: 2007-2010: Ph.D. student in Physics at ETHZ (Prof
 . Michele Parrinello)\nAfter a M.Sc. in Materials Science at the Universit
 y of Milano-Bicocca\, Michele Ceriotti joined the group of Michele Parrine
 llo in Lugano\, where he developed algorithms to improve several aspects o
 f molecular dynamics simulations. These included linear-scaling electronic
  structure methods to simulate larger systems\, a novel framework to use c
 orrelated-noise Langevin dynamics to manipulate with exquisite precision t
 he sampling properties of molecular dynamics\, and a non-linear dimensiona
 lity reduction method to describe in a coarse-grained manner the configura
 tion space of structurally complex materials.\n2011- 2013: Post-doctoral r
 esearcher at the University of Oxford (Junior Research Fellow at Merton Co
 llege\; Marie Curie IEF\, Newton International Fellowship\, SNF fellowship
 \, Prof. David Manolopoulos)\nAfter graduating\, he moved to Oxford. After
  a brief collaboration with Andrea Cavalleri and Nicola Marzari\, he joine
 d the group of David Manolopoulos in the department of Theoretical Chemist
 ry. He combined path integral molecular dynamics and correlated-noise gene
 ralized Langevin equations to dramatically reduce the computational burden
  associated with the modeling of the quantum properties of light nuclei. T
 hese enhanced methods made it possible to understand some features of the 
 behavior of water\, including quantum fluctuations of the hydrogen bond\, 
 isotope effects on the melting of water\,and isotope fractionation at the 
 water-vapor interface.\nNov. 2013 - Present: Tenure-track Assistant Profes
 sor in the Institute of Materials Science at the École Polytechnique Féd
 érale de Lausanne.\nIn autumn 2013 Michele Ceriotti joined the department
  of Materials Science at EPFL\, establishing the Laboratory of Computation
 al Science and Modeling (COSMO). His research spans different classes of c
 ompounds\, including hydrogen-bonded compounds\, metals and materials for 
 energy applications\, with the goal of increasing both the predictive and 
 interpretative power of computer simulations when it comes to understandin
 g the relationships between structure and properties of materials.
LOCATION:MXF 1 https://plan.epfl.ch/?room==MXF%201
STATUS:CONFIRMED
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