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小木蟲論壇-學術科研互動平臺 » 計算模擬區(qū) » 第一性原理 » 其他 » 玻爾茲曼方程
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請問可以在哪里看到用玻爾茲曼方程求解塞貝克系數(shù)、電導率，熱導率的過程？有沒有這種類型的文獻，可以在哪里找呢？ 發(fā)自小木蟲IOS客戶端 |
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5樓2023-04-03 16:24:45
wangyikeco
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- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構
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你試一試WIREN2k，塞貝克系數(shù)、電導率，熱導率都可以算出來 https://wien2k.at/reg_user/unsupported/ TRACK by Antik Sihi and Sudhir K. Pandey. This Python 3 based code, named TRACK (TRAnsport properties for Correlated materials using Kubo formalism) computes the temperature dependent electrical conductivity, electronic part of thermal conductivity, Seebeck coefficient and Lorenz number by using DFT and DFT+DMFT electronic structure methods. In the present version, this code is interfaced with WIEN2k and eDMFTF codes. The work has been recently published in Computer Physics Communications 285, 108640 (2023). |
2樓2023-04-02 00:17:10
wangyikeco
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BoltzTraP2 by G.Madsen. This program calculates semiclassical transport (thermoelectric transport coefficients as functions of temperature and chemical potential in the rigid-band picture) based on a smooth Fourier interpolation of bands. It is the more modern implementation of the previous BoltzTraP code. BoltzTraP2 BoltzTraP2 is a modern implementation of the smoothed Fourier interpolation algorithm for electronic bands that formed the base of the original and widely used BoltzTraP code. One of the most typical uses of BoltzTraP is the calculation of thermoelectric transport coefficients as functions of temperature and chemical potential in the rigid-band picture. However, many other features are available, including 3D plots of Fermi surfaces based on the reconstructed bands. For more information, check out the BoltzTraP2 article, opens an external URL in a new window and the online manual. BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients☆ Author: Georg K.H. Madsen, Jesús Carrete, Matthieu J. Verstraete Computer Physics Communications Volume 231, October 2018, Pages 140-145 Computer Physics Communications |
3樓2023-04-02 05:31:22
4樓2023-04-03 16:23:11
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