scholarly journals Ab-initio Simulation of Hydrogen Atom Interaction with Tungsten

2015 ◽  
Vol 71 ◽  
pp. 30-34 ◽  
Author(s):  
N. Degtyarenko ◽  
A. Pisarev
2019 ◽  
Vol 484 (1) ◽  
pp. 56-60
Author(s):  
D. A. Indejtsev ◽  
E. V. Osipova

Hydrogen atom behavior in pure aluminum is described by ab initio modelling. All main energy characteristics of the system consisting of hydrogen atoms in a periodic aluminum crystal are found.


2017 ◽  
Vol 96 (5) ◽  
Author(s):  
Emina Ryuo ◽  
Daisuke Wakabayashi ◽  
Akihide Koura ◽  
Fuyuki Shimojo

2013 ◽  
Vol 2 (1) ◽  
Author(s):  
A. Shamloo ◽  
A.P. Sowa

AbstractWe consider the electronic properties of a system consisting of two quantum dots in physical proximity, which we will refer to as the double-Qdot. Double-Qdots are attractive in light of their potential application to spin-based quantum computing and other electronic applications, e.g. as specialized sensors. Our main goal is to derive the essential properties of the double-Qdot from a model that is rigorous yet numerically tractable, and largely circumvents the complexities of an ab initio simulation. To this end we propose a novel Hamiltonian that captures the dynamics of a bi-partite quantum system, wherein the interaction is described via a Wiener-Hopf type operator. We subsequently describe the density of states function and derive the electronic properties of the underlying system. The analysis seems to capture a plethora of electronic profiles, and reveals the versatility of the proposed framework for double-Qdot channel modelling.


1998 ◽  
Vol 120 (33) ◽  
pp. 8512-8516 ◽  
Author(s):  
Volker Termath ◽  
Frank Haase ◽  
Joachim Sauer ◽  
Jürg Hutter ◽  
Michele Parrinello

1998 ◽  
Vol 94 (21) ◽  
pp. 3229-3235 ◽  
Author(s):  
Armin Klesing ◽  
Detlef Labrenz ◽  
Rutger A. van Santen

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