Density functional tight binding: values of semi-empirical methods in an ab initio era
نویسندگان
چکیده
منابع مشابه
Ab initio tight binding
Empirical tight binding has proven to be very popular in recent years on account of its computational efficiency and accuracy. However, it has limitations, notably the difficulties associated with fitting parameters and improving models when the desired accuracy cannot be achieved. In the light of this, a number of efforts have been made to derive tight-binding models from first principles. Her...
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For large reactive systems, the calculation of energies can be simplified by treating the active part with a high-level quantum mechanical ~QM! ~ab initio or density functional! approach and the environment with a less sophisticated semiempirical ~SE! approach, as an improvement over the widely used hybrid quantum mechanical/molecular mechanical ~QM/MM! methods. An example is the interaction be...
متن کاملDensity functional tight binding.
This paper reviews the basic principles of the density-functional tight-binding (DFTB) method, which is based on density-functional theory as formulated by Hohenberg, Kohn and Sham (KS-DFT). DFTB consists of a series of models that are derived from a Taylor series expansion of the KS-DFT total energy. In the lowest order (DFTB1), densities and potentials are written as superpositions of atomic ...
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Due to the high cost of experimental analyses, researchers used atomistic modeling methods for predicting the mechanical behavior of the materials in the fields of nanotechnology. In the pre-sent study the Self-Consistent Charge Density Functional Tight-Binding (SCC-DFTB) was used to calculate Young's moduli and average potential energy of the straight and curved graphenes with different curvat...
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Ab initio calculation based on density function theory (DFT) is an accurate and efficient method for modelling material properties. It is performed by solving the Shrödinger equations with a few assumptions to obtain the physical properties of the system. It is very computational demanding when dealing with large systems or longtime simulations. Developing empirical potentials on the basis of a...
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ژورنال
عنوان ژورنال: Phys. Chem. Chem. Phys.
سال: 2014
ISSN: 1463-9076,1463-9084
DOI: 10.1039/c4cp00908h