Könyv Gaussian Approximation Potential Albert Bart k-Pártay

Gaussian Approximation Potential

An Interatomic Potential Derived from First Principles Quantum Mechanics

Nyelv: Angol
Kötés: Kemény kötésű
Elérhetőség: Beszállítói készleten
Küldés 10-13 napon belül
46 767 Ft
Simulation of materials at the atomistic level is an important tool in studying microscopic structur...

Információk a könyvről

Nyelv
Angol
Kötés
Könyv - Kemény kötésű
Kiadva
2010
oldal
90
EAN
9783642140662
ISBN
3642140661
Enbook ID
01656149
Súly
349
Méretek
160 x 241 x 10

Teljes leírás

Simulation of materials at the atomistic level is an important tool in studying microscopic structures and processes. The atomic interactions necessary for the simulations are correctly described by Quantum Mechanics, but the size of systems and the length of processes that can be modelled are still limited. The framework of Gaussian Approximation Potentials that is developed in this thesis allows us to generate interatomic potentials automatically, based on quantum mechanical data. The resulting potentials offer several orders of magnitude faster computations, while maintaining quantum mechanical accuracy. The method has already been successfully applied for semiconductors and metals.

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