TIME DEPENDENT DENSITY FUNCTIONAL THEORY ... - TDDFT.org

More documents

Recommendations

Info

Day III: Friday 10th 09h10 - 10h00 Kieron Burke Rigorous DFT treatment of transport through single molecules 10h00 - 10h50 Roberto Car Electron transport and dissipation in nanoscale devices 10h50 - 11h20 Caffeine break 11h20 - 12h10 Carl-Olof Almblahd Time-dependent quantum transport by means of TDDFT 12h10 - 13h00 Rex Godby Self-Energy Approaches for Excited and Ground States: Lessons for and from DFT 13h00 - 15h00 Lunch break 15h00 - 15h50 Martin Fuchs Use of the the adiabatic-connection fluctuation-dissipation approach to exchange-correlation in the ground state 15h50 - 16h40 P. Garcia Gonzalez TD-DFT as an useful tool to calcute accurate correlation energies 16h40 - 17h10 Beer break 17h10 - 18h00 Presentations from the best posters. Day IV: Saturday 11th 09h10 - 10h00 Andreas Goerling Exact-exchange TDDFT methods for molecules and solids 10h00 - 10h50 P. de Boeij The time-dependent current-functional approach for the response of solids and polymers 10h50 - 11h20 Caffeine break 11h20 - 12h10 Lucia Reining TDDFT and Many-Boby Perturbation Theory: comparisons and combinations 12h10 - 15h00 Lunch break 15h00 - 17h30 Discussions 17h30 - 17h45 E.K.U. Gross Closing remarks 10
Time-dependent quantum transport by means of TDDFT Gianluca Stefanucci and Carl-Olof Almbladh Department of Theoretical Physics, University of Lund, Lund, Sweden An exact theoretical framework based on Time Dependent Density Functional Theory (TDDFT) is proposed in order to deal with the time-dependent quantum transport in fully interacting systems. We use a partition-free approach by Cini in which the whole system is in equilibrium before an external electric field is switched on. Our theory includes the interactions between the leads and between the leads and the device. It is well suited for calculating measurable transient phenomena as well as a.c. and other time-dependent responses and is valid for finite as well as macroscopic electrodes. We show that the steady-state current results from a dephasing mechanism provided the leads are macroscopic and the device is finite. In the d.c. case, we obtain a Landauer-like formula when the effective potential of TDDFT is uniform deep inside the electrodes. 11
Page 1 and 2: TIME DEPENDENT DENSITY FUNCTIONAL T
Page 3 and 4: Propagators for the time-dependent
Page 5 and 6: Chromophores in biological environm
Page 7 and 8: Applications of TDDFT: optical abso
Page 9: Workshop Day I: Wednesday 8th 09h00
Page 13 and 14: Rigorous DFT treatment of transport
Page 15 and 16: The time-dependent current-function
Page 17 and 18: Exact-exchange TDDFT methods for mo
Page 19 and 20: Self-Energy Approaches for Excited
Page 21 and 22: Plane-wave TDDFT calculations of mo
Page 23 and 24: Octopus: present, past, and future
Page 25 and 26: Spontaneous Density Fluctuations, I
Page 27 and 28: Localization and polarization in th
Page 29 and 30: Excited state ab initio MD of photo
Page 31 and 32: Real-space multigrid methods for DF
Page 33 and 34: Advances in time-dependent spin den
Page 35 and 36: Ground state and excited state calc
Page 37 and 38: Linear response at the 4-component
Page 39 and 40: Time-dependent exchange-correlation
Page 41 and 42: Scattering amplitudes from time-dep
Page 43 and 44: Hartree Fock exchange in Time Depen
Page 45 and 46: Photoionisation using DFT wave func
Page 47 and 48: Failure of time-dependent density f
Page 49 and 50: Understanding the dissociation of d

TIME DEPENDENT DENSITY FUNCTIONAL THEORY ... - TDDFT.org

You also want an ePaper? Increase the reach of your titles

Delete template?

Save as template?