The ab initio model potential method. First series transition metal elements
نویسندگان
چکیده
منابع مشابه
Ab initio torsional potential and transition frequencies of acetaldehyde.
High-level ab initio electronic structure calculations, including extrapolations to the complete basis set limit as well as relativistic and diagonal Born-Oppenheimer corrections, resulted in a torsional potential of acetaldehyde in its electronic ground state. This benchmark-quality potential fully reflects the symmetry and internal rotation dynamics of this molecule in the energy range probed...
متن کاملElectronic Band Structure of Transition Metal Dichalcogenides from Ab Initio and Slater–Koster Tight-Binding Model
Semiconducting transition metal dichalcogenides present a complex electronic band structure with a rich orbital contribution to their valence and conduction bands. The possibility to consider the electronic states from a tight-binding model is highly useful for the calculation of many physical properties, for which first principle calculations are more demanding in computational terms when havi...
متن کاملAb-initio Gutzwiller method: first application to Plutonium
Using a density matrix approach to Gutzwiller method, we present a formalism to treat ab-initio multiband Tight-Binding Hamiltonians including local Coulomb interaction in a solid, like, for e.g., the degenerate Hubbard model. We first derive the main results of our method: starting from the density matrix of the non-interacting state, we build a multi-configurational variational wave function....
متن کاملOn the lubricity of transition metal dichalcogenides: an ab initio study.
Owing to specific characteristics engendered by their lamellar structures, transition metal dichalcogenides are posited as being some of the best dry lubricants available. Herein, we report a density functional investigation into the sliding properties and associated phenomena of these materials. Calculated potential energy and charge transfer profiles are used to highlight the dependence of sh...
متن کاملAb initio study of the effects of transition metal doping of Mg2NiH4
Mg2NiH4 is a promising hydrogen storage material with fast de hydrogenation kinetics. Its hydrogen desorption enthalpy, however, is too large for practical applications. In this paper we study the effects of transition metal doping by first-principles density functional theory calculations. We show that the hydrogen desorption enthalpy can be reduced by 0.1 eV/H2 if one in eight Ni atoms is rep...
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: The Journal of Chemical Physics
سال: 1989
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.457317