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Search results for: PBE
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Deep learning for ultra-fast and high precision screening of energy materials
PublicationSemiconductor materials for energy storage are the core and foundation of modern information society and play important roles in photovoltaic system, integrated circuit, spacecraft technology, lighting applications, and other fields. Unfortunately, due to the long experiment period and high calculation cost, the high-precision band gap (the basic characteristic parameter) of semiconductor is difficult to obtain, which hinders the...
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Theoretical Assessment of Excited State Gradients and Resonance Raman Intensities for the Azobenzene Molecule
PublicationThe ground state geometries and vibrational frequencies as well as the excitation energies and excited state gradients of the S 1(nπ*) and S 2(ππ * ) states of trans - and cis -azobenzene are investigated by several DFT methods, namely B3LYP, PBE, M06-2X, CAM-B3LYP, and ω B97X. Excited state properties and in particular gradients are also assessed using the wave function based methods EOM-CCSD and RASPT2/RASSCF. Comparison with...
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Ab-initio study of electrical and optical properties of allylamine
PublicationThe Density functional theory is one of most promising methodology in fast and accurate calculations of electrical and optical properties from the atomic basis. In this paper, we calculate electrical and optical properties of allylamine (2-propen 1- amine) in terms of accuracy and speed of calculations obtained by selection of DFT-1/2 method with ultrasoft Vanderbilt pseudopotentials. Comparison of density of states between...