منابع مشابه
First principles simulations
In this paper we outline the major features of the "ab-initio" simulation scheme of Car and Parrinello, focusing on the physical ideas and computational details at the basis of its efficiency and success. We briefly review the main applications of the method. We discuss the limitations of the standard scheme, as welt as recent developments proposed in order to extend the reach of the method. Mo...
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We developed and implemented a first-principles based theory of the Landauer ballistic conductance, to determine the transport properties of nanostructures and molecularelectronics devices. Our approach starts from a quantummechanical description of the electronic structure of the system under consideration, performed at the density-functional theory level and using finite-temperature molecular...
متن کاملThe melting curve of MgO from first principles simulations
First principles calculations based on density functional theory, both with the local density approximation (LDA) and with generalised gradient corrections (GGA), and the projector augmented wave method, have been used to simulate solid and liquid MgO in direct coexistence in the range of pressure 0 ≤ p ≤ 135 GPa. The calculated LDA zero pressure melting temperature is T m = 3110 ± 50 K, in goo...
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متن کاملMelting curve of MgO from first-principles simulations.
First-principles calculations based on density functional theory, both with the local density approximation (LDA) and with generalized gradient corrections (GGA), have been used to simulate solid and liquid MgO in direct coexistence in the range of pressure 0 < or = p < or = 135 GPa. The calculated LDA zero pressure melting temperature is T(LDA)m = 3110 +/- 50 K, in good agreement with the expe...
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ژورنال
عنوان ژورنال: Le Journal de Physique IV
سال: 1993
ISSN: 1155-4339
DOI: 10.1051/jp4:19937313