Pseudopotential Method in the First-principles Electronic Structure Calculation.
نویسندگان
چکیده
منابع مشابه
A proposal to first principles electronic structure calculation: Symbolic-Numeric method
This study proposes an approach toward the first principles electronic structure calculation with the aid of symbolic-numeric solving. The symbolic computation enables us to express the Hartree-Fock-Roothaan equation in an analytic form and approximate it as a set of polynomial equations. By use of the Gröbner bases technique, the polynomial equations are transformed into other ones which have ...
متن کاملA first principles pseudopotential in the calculation of the phonon limited resistivity of sodium and potassium
2014 We have calculated the constant volume and the constant pressure phonon limited resistivity of sodium and potassium using a local, first principles pseudopotential. This kind of pseudopotential has been useful in the calculation of properties of aluminum and lithium. It is obtained from the induced electron density around an ion in the corresponding electron gas. From this pseudopotential ...
متن کاملFirst-principles study on the electronic structure of Thiophenbithiol (TBT) on Au(100) surface
First principle calculations were performed using Density functional theory within the local spin density approximation (LSDA) to understand the electronic properties of Au(100)+TBT system and compare the results with Au(100) and bulk Au properties. Band structure, the total DOS and charge density for these materials are calculated. We found that the HOMO for Au(100)+TBT becomes broader than Au...
متن کاملFirst-principles study on the electronic structure of Thiophenbithiol (TBT) on Au(100) surface
First principle calculations were performed using Density functional theory within the local spin density approximation (LSDA) to understand the electronic properties of Au(100)+TBT system and compare the results with Au(100) and bulk Au properties. Band structure, the total DOS and charge density for these materials are calculated. We found that the HOMO for Au(100)+TBT becomes broader than Au...
متن کاملFirst-Principles Study of Structure, Electronic and Optical Properties of HgSe in Zinc Blende (B3) Phase
In this paper, the structural parameters, energy bands structure, density ofstates and charge density of HgSe in the Zincblende(B3) phase have been investigated.The calculations have been performed using the Pseudopotential method in theframework of density functional theory (DFT) by Quantum Espresso package. Theresults for the electronic density of states (DOS) show tha...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Materia Japan
سال: 1996
ISSN: 1340-2625,1884-5843
DOI: 10.2320/materia.35.810