Understanding copper diffusion in CuInSe2 with first-principles based atomistic and continuum models

2021 ◽  
Vol 130 (23) ◽  
pp. 235701
Author(s):  
David E. Sommer ◽  
Scott T. Dunham
Keyword(s):  
First Principles ◽  
Continuum Models ◽  
Copper Diffusion

Chapter 9. First Principles Methods in Biology: From Continuum Models to Hybrid Ab initio Quantum Mechanics/Molecular Mechanics

2016 ◽  
pp. 294-339 ◽  
Author(s):  
Jens Dreyer ◽  
Giuseppe Brancato ◽  
Emiliano Ippoliti ◽  
Vito Genna ◽  
Marco De Vivo ◽  
...  
Keyword(s):  
Quantum Mechanics ◽  
Ab Initio ◽  
Molecular Mechanics ◽  
First Principles ◽  
Continuum Models

Simulation of three Dimensional Defect Images in Transmission Electron Microscopy

1976 ◽  
Vol 34 ◽  
pp. 470-471
Author(s):  
W. D. Cooper ◽  
C. S. Hartley ◽  
J. J. Hren
Keyword(s):  
Electron Microscopy ◽  
Transmission Electron Microscopy ◽  
Three Dimensional ◽  
Crystalline Lattice ◽  
Continuum Models ◽  
Thin Foils ◽  
Transmission Electron ◽  
Microscope Images ◽  
General Computer Program ◽  
General Computer

Interpretation of electron microscope images of crystalline lattice defects can be greatly aided by computer simulation of theoretical contrast from continuum models of such defects in thin foils. Several computer programs exist at the present time, but none are sufficiently general to permit their use as an aid in the identification of the range of defect types encountered in electron microscopy. This paper presents progress in the development of a more general computer program for this purpose which eliminates a number of restrictions contained in other programs. In particular, the program permits a variety of foil geometries and defect types to be simulated.The conventional approximation of non-interacting columns is employed for evaluation of the two-beam dynamical scattering equations by a piecewise solution of the Howie-Whelan equations.

Transferability of first principles derived torsional potentials for mesogenic molecules and fragments

1998 ◽  
Vol 93 (6) ◽  
pp. 947-954 ◽  
Author(s):  
C.J. ADAM ◽  
S.J. CLARK ◽  
M.R. WILSON ◽  
G.J. ACKLAND ◽  
J. CRAIN
Keyword(s):  
First Principles ◽  
Torsional Potentials

A first-principles Hartree-Fock description of MnO at high pressures

1998 ◽  
Vol 77 (4) ◽  
pp. 1063-1075
Author(s):  
W. C. Mackrodt, E.-A. Williamson, D. W
Keyword(s):  
First Principles ◽  
High Pressures ◽  
Hartree Fock

Review of From First Principles: An Experiment on Ageing.

1997 ◽  
Vol 42 (2) ◽  
pp. 173-174
Author(s):  
Terri Gullickson
Keyword(s):  
First Principles
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