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ThermalDFT

Density-Functional Theory for Thermoelectric Phenomena

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EC-Contrib. €

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Project "ThermalDFT" data sheet

The following table provides information about the project.

Coordinator
MAX-PLANCK-GESELLSCHAFT ZUR FORDERUNG DER WISSENSCHAFTEN EV 

Organization address
address: HOFGARTENSTRASSE 8
city: MUENCHEN
postcode: 80539
website: n.a.

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
telephone: n.a.
fax: n.a.

 Coordinator Country Germany [DE]
 Project website http://www.mpsd.mpg.de/318083/2016-10-mariecurie-eich
 Total cost 159˙460 €
 EC max contribution 159˙460 € (100%)
 Programme 1. H2020-EU.1.3.2. (Nurturing excellence by means of cross-border and cross-sector mobility)
 Code Call H2020-MSCA-IF-2015
 Funding Scheme MSCA-IF-EF-RI
 Starting year 2016
 Duration (year-month-day) from 2016-10-15   to  2018-10-14

 Partnership

Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    MAX-PLANCK-GESELLSCHAFT ZUR FORDERUNG DER WISSENSCHAFTEN EV DE (MUENCHEN) coordinator 159˙460.00

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 Project objective

The development of sustainable energy sources poses a great challenge for our society. Due to the scarcity of natural resources it is of crucial importance to optimize the efficiency of our energy production. Virtually every energy generation process is accompanied with the generation of waste heat, for example in the form of plumes from power plants. Even if only part of this waste heat is transformed into useful energy the overall efficiency of energy production is increased. In recent years there has been renewed interest in thermoelectric phenomena, due to their potential impact on designing new devices capable of converting waste heat into electricity. Furthermore, it has become evident that nanoscale devices, which implement their functionality at the level of single molecules, potentially offer a much enhanced efficiency for the conversion of heat to electricity compared to bulk materials. This project aims at providing the necessary tools to describe the efficiency of nanoscale thermoelectric devices based on their microscopic structure. To this end a density-functional theory (DFT), dubbed thermal DFT, is developed. The innovation of thermal DFT is to address charge and energy (or heat) degree of freedoms on the same footing, which is crucial for addressing thermoelectric phenomena. It will allow to predict the thermoelectric properties of molecular devices by numerical simulations. This can dramatically reduce the money and time spent in the experimental search for highly efficient thermoelectric devices by selecting materials with promising thermoelectric transport coefficients. Within this project the approximations required for a numerical implementation of the theoretical thermal DFT framework are derived. In addition, thermal DFT will be numerically implemented and benchmarked against available experimental data on the thermoelectric transport coefficients of molecular junctions.

 Publications

year authors and title journal last update
List of publications.
2017 F. G. Eich, Markus Holzmann, G. Vignale
Effective mass of quasiparticles from thermodynamics
published pages: , ISSN: 2469-9950, DOI: 10.1103/PhysRevB.96.035132
Physical Review B 96/3 2019-07-26
2017 S. Pittalis, G. Vignale, F. G. Eich
U ( 1 ) × SU ( 2 ) gauge invariance made simple for density functional approximations
published pages: , ISSN: 2469-9950, DOI: 10.1103/physrevb.96.035141
Physical Review B 96/3 2019-07-26
2018 Iris Theophilou, Florian Buchholz, F. G. Eich, Michael Ruggenthaler, Angel Rubio
Kinetic-Energy Density-Functional Theory on a Lattice
published pages: 4072-4087, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.8b00292
Journal of Chemical Theory and Computation 14/8 2019-07-26
2018 F. Covito, F. G. Eich, R. Tuovinen, M. A. Sentef, A. Rubio
Transient Charge and Energy Flow in the Wide-Band Limit
published pages: 2495-2504, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.8b00077
Journal of Chemical Theory and Computation 14/5 2019-07-26
2018 Florian G. Eich, Stefano Pittalis, Giovanni Vignale
A shortcut to gradient-corrected magnon dispersion: exchange-only case
published pages: , ISSN: 1434-6028, DOI: 10.1140/epjb/e2018-90253-y
The European Physical Journal B 91/8 2019-07-26

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