1. 주제 : Atomistic modeling of quantum processes in nanoscale devices.
2. 연사 : Frauenheim Thomas, University of Bremen
3. 일시 : 11/27(월), 4pm~
4. 장소 : 창의학습관(E11) 301호
5. 주관 : 김용훈 교수(내선 1717)
The new release of DFTB+ as a density-functional (DFT)-based approach, combining DFT-accuracy and Tight-Binding (TB) efficiency, is reported; http//:www.dftb.org. Methodological details and recent extensions to improve reliability and accuracy will be described. Advanced functions include spin degrees of freedom, time dependent methods for excited states, non-adiabatic electron-ion dynamics and quantum transport calculations under open boundary conditions using non-equilibrium Green´s function methods.
The major focus of the talk will be on the time-dependent DFTB extensions and implementation of the electron-photon interaction for studying photo-voltaic and optoelectronic devices. In addition the TD-DFTB implementation in real time domain allow to study the interaction of ultra-short laser pulses with nanomaterials and hybrid interfaces and to follow the coupled electron-ion dynamics in non-adiabatic molecular dynamics simulations. Applications to laser-induced ultra-fast hot electron injection from metal nanoparticles into adsorbed molecules for driving catalytic reactions will be demonstrated. As example the Au-TiO2-CO hybrid structure is shown below.
|공지||[EEW966 & EEW986] 2018년 봄학기||2018.02.22||95|
|»||(11/27) Prof. Frauenheim Thomas( University of Bremen ) "Atomistic modeling of quantum processes in nanoscale devices "||2017.11.24||107|
|229||[EEW966/986] (11/22) Professor. Yunho Lee (GIST) "Oxidation technologies for municipal water treatment: abatement of organic contaminants, disinfection, and by-product formation"||2017.11.16||370|
|228||[EEW966/986](11/15) Professor. Unyong Jeong (POSTECH) "Material Design for Stretchable Electronic Devices"||2017.11.09||512|
|227||(11/07) Prof. Rustam Z. Khaliullin / Prof. Aron Walsh||2017.11.06||172|
|226||[EEW966/986] (11/08) Professor, JunHee Lee(UNIST) "Genomic design of multi-level dielectrics for neuromorphic computation and on-time photocatalysts"||2017.11.03||64|
|225||(11/06) Prof. Gabor Somorjai (University of California, Berkeley)||2017.11.01||95|
|224||(11/02~03) Dr. Nenad M. Markovic(Argonne National Laboratory) "Energy and Fuels from Electrochemical Interfaces"||2017.10.30||90|
|223||[EEW966/986] (11/01) Professor. Dongchan Jang (KAIST) "Nanomechanics for materials design and characterization"||2017.10.26||67|
|222||(10/27) Prof. Weitao Yang (Duke University) & Prof. Stefano Sanvito (Trinity College Dublin)||2017.10.23||102|
|221||(10/24) Prof. Pawell Hawrylak (University of Ottawa) & Prof. Stefano Sanvito (Trinity College Dublin)||2017.10.23||35|