报告题目：Predicting the thermodynamic properties by DFT
报告内容简介：Linear response, or density functional perturbation theory (DFPT), is one of the most popular methods of ab initio calculation of lattice dynamics. However, potential applications of the method extend beyond the study of vibrational properties. Linear response provides an analytical way of computing the second derivative of the total energy with respect to a given perturbation. Depending on the nature of this perturbation, a number of properties can be calculated. A perturbation in ionic positions gives the dynamical matrix and phonons; in magnetic field – NMR response; in unit cell vectors - elastic constants; in an electric field - dielectric response, etc. The basic theory of phonons, or lattice vibrations, in crystals is well understood and has been described in detail in several textbooks. The importance of the phonon interpretation of lattice dynamics is illustrated by the large number of physical properties that can be understood in terms of phonons: infrared, Raman, and neutron scattering spectra; specific heat, thermal expansion, and heat conduction; electron-phonon interaction and thus resistivity and superconductivity, etc. Density Functional Theory (DFT) methods can be used to predict such properties.
报告人姓名：顾勤奋
报告人简介：Dr Qinfen Gu is a senior beamline scientist at Australian Synchrotron, and a senior researcher fellow in school of chemistry, University of Melbourne. He was awarded a PhD from department of materials at ETH Zurich, Switzerland. In addition to beamline development and instrument design, Dr Gu focuses his research in the areas of energy storage materials, metal-organic frameworks and zeolites, novel material under extreme conditions. He has co-authored more than 90 referred journal publications and has received several Australian research council (ARC) grants.
报告人单位：澳洲光源 Australian Synchrotron, Clayton, Australia, 3168
报告时间：2019-01-10 09:00
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