scholarly journals Combined optical reflectivity measurement and ab initio simulation of expanded gold fluid across the metal–nonmetal transition regime

AIP Advances ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 095008
Author(s):  
Dongxiao Liu ◽  
Wei Fan ◽  
Lianqiang Shan ◽  
Feng Wang ◽  
Min Shui ◽  
...  
Keyword(s):  
Ab Initio ◽  
Transition Regime ◽  
Reflectivity Measurement ◽  
Ab Initio Simulation ◽  
Optical Reflectivity ◽  
Nonmetal Transition

Ab initio simulations for expanded gold fluid in metal-nonmetal transition regime

2019 ◽  
Vol 26 (12) ◽  
pp. 122705 ◽  
Author(s):  
Dongxiao Liu ◽  
Wei Fan ◽  
Lianqiang Shan ◽  
Chao Tian ◽  
Bi Bi ◽  
...  
Keyword(s):  
Ab Initio ◽  
Transition Regime ◽  
Ab Initio Simulations ◽  
Nonmetal Transition

Ab initio simulation of permanent densification in silica glass

2017 ◽  
Vol 96 (5) ◽  
Author(s):  
Emina Ryuo ◽  
Daisuke Wakabayashi ◽  
Akihide Koura ◽  
Fuyuki Shimojo
Keyword(s):  
Ab Initio ◽  
Silica Glass ◽  
Ab Initio Simulation ◽  
Permanent Densification

A numerically efficient approach to the modelling of double-Qdot channels

2013 ◽  
Vol 2 (1) ◽  
Author(s):  
A. Shamloo ◽  
A.P. Sowa
Keyword(s):  
Quantum Dots ◽  
Quantum Computing ◽  
Ab Initio ◽  
Quantum System ◽  
Electronic Properties ◽  
Density Of States ◽  
Potential Application ◽  
Ab Initio Simulation ◽  
Efficient Approach ◽  
Essential Properties

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.

Understanding the Nature of Water Bound to Solid Acid Surfaces. Ab Initio Simulation on HSAPO-34

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

Ab initio simulation of ‘liquid’ water on a Pd surface

1998 ◽  
Vol 94 (21) ◽  
pp. 3229-3235 ◽  
Author(s):  
Armin Klesing ◽  
Detlef Labrenz ◽  
Rutger A. van Santen
Keyword(s):  
Ab Initio ◽  
Liquid Water ◽  
Ab Initio Simulation
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