BEGIN:VCALENDAR
VERSION:2.0
PRODID:-//Memento EPFL//
BEGIN:VEVENT
SUMMARY:MARVEL Junior Seminar
DTSTART:20180118T121500
DTEND:20180118T132500
DTSTAMP:20260428T055732Z
UID:3f53fd5ccef0858cf6fe13424b55f45eadb803eed02a7b2aa8810008
CATEGORIES:Conferences - Seminars
DESCRIPTION:Antimo MARRAZZO\, EPFL THEOS and Venkat KAPIL\, EPFL COSMO\nWe
 lcome to the 12th MARVEL Junior Seminar on Thursday January 18\, 2018\, 12
 :15 pm\, EPFL\, room MED 0 1418.\n\nAntimo Marrazzo (EPFL\, THEOS) gives
  a presentation on 'Prediction of a large-gap and switchable Kane-Mele qua
 ntum spin Hall insulator' and Venkat Kapil (EPFL\, COSMO) on 'Accurate mo
 lecular dynamics and nuclear quantum effects at low cost using multiple ti
 me steps in real and imaginary time'. The seminar is facilitated by Quang 
 Van Nguyen. The MARVEL Junior Seminars aim to intensify interactions betwe
 en the MARVEL Junior scientists belonging to different research groups loc
 ated at EPFL. The EPFL community interested in MARVEL research topics is v
 ery welcome to attend. Each seminar consists of two presentations of 25 mi
 nutes each\, allowing to present on a scientific question in depth\, each 
 presentation being followed by 10 minutes for discussion.\n\nAbstract —
   Prediction of a large-gap and switchable Kane-Mele quantum spin Hall in
 sulator - Antimo Marrazzo \nFundamental research and technological applic
 ations of topological insulators are hindered by the rarity of materials e
 xhibiting a robust topologically non-trivial phase\, especially in two dim
 ensions. Here\, by means of extensive first-principles calculations\, we p
 ropose a novel quantum spin Hall insulator with a sizeable band gap of ∼
 0.5 eV that is a monolayer of Jacutingaite\, a naturally occurring layered
  mineral first discovered in 2008 in Brazil and recently synthesised. This
  system realises the paradigmatic Kane-Mele model for quantum spin Hall in
 sulators in a potentially exfoliable two-dimensional monolayer\, with heli
 cal edge states that could be robust even beyond room temperature and that
  can be manipulated exploiting a unique strong interplay between spin-orbi
 t coupling\, crystal-symmetry breaking and dielectric response. \n \nAbs
 tract —  Accurate molecular dynamics and nuclear quantum effects at low
  cost using multiple time steps in real and imaginary time - Venkat Kapil\
 nMolecules and materials that contain light nuclei exhibit considerable de
 viations from classical behavior which are most pronounced at cryogenic te
 mperatures\, but extend up to room temperature and beyond. Properties such
  as dissociation of water in bulk phase or on catalytic surfaces\, heat ca
 pacity\, band gaps etc. are influenced by the quantum nature of nuclei. Th
 e precise description of quantum nuclear fluctuations in atomistic simulat
 ions is possible by employing path integral techniques\, which involve a c
 onsiderable computational overhead due to the need of simulating multiple 
 replicas of the system. Consequently\, simulations combined with advanced 
 electronic structure methods are still prohibitive. In this talk\, I will 
 present some methodologies based on high order factorizations of the Boltz
 mann operator and multiple time steps in real and imaginary time\, that ca
 n practically reduce the computational cost of including nuclear quantum f
 luctuations down to zero\, while keeping interatomic interactions at high 
 levels of electronic structure theory.\n 
LOCATION:MED 0 1418 https://plan.epfl.ch/?room==MED%200%201418
STATUS:CONFIRMED
END:VEVENT
END:VCALENDAR