A singularity free surface hopping expansion for the multistate wave function

2009 ◽  
Vol 131 (21) ◽  
pp. 214108 ◽  
Author(s):  
Michael F. Herman
Keyword(s):  
Wave Function ◽  
Free Surface ◽  
Surface Hopping

scholarly journals Nonadiabatic dynamics in multidimensional complex potential energy surfaces

2020 ◽  
Vol 11 (36) ◽  
pp. 9827-9835 ◽  
Author(s):  
Fábris Kossoski ◽  
Mario Barbatti
Keyword(s):  
Wave Function ◽  
Potential Energy ◽  
Complex Potential ◽  
Potential Energy Surfaces ◽  
Nonadiabatic Dynamics ◽  
Continuous Development ◽  
Surface Hopping ◽  
Multidimensional Complex ◽  
Function Norm ◽  
Energy Surfaces

Despite the continuous development of methods for describing nonadiabatic dynamics, there is a lack of multidimensional approaches for processes where the wave function norm is not conserved. A new surface hopping variant closes this knowledge gap.

Globally uniform semiclassical surface-hopping wave function for nonadiabatic scattering

2004 ◽  
Vol 120 (16) ◽  
pp. 7383-7390 ◽  
Author(s):  
Michael F. Herman ◽  
Ouafae El Akramine ◽  
Michael P. Moody
Keyword(s):  
Wave Function ◽  
Surface Hopping

Analytic integration of contrast transfer functions

1988 ◽  
Vol 46 ◽  
pp. 822-823
Author(s):  
Peter Rez
Keyword(s):  
Wave Function ◽  
Transfer Function ◽  
Transfer Functions ◽  
Spherical Aberration ◽  
Continuous Distribution ◽  
Objective Lens ◽  
Direction Parallel ◽  
Scattering Angle ◽  
Analytic Integration ◽  
Image Position

In high resolution microscopy the image amplitude is given by the convolution of the specimen exit surface wave function and the microscope objective lens transfer function. This is usually done by multiplying the wave function and the transfer function in reciprocal space and integrating over the effective aperture. For very thin specimens the scattering can be represented by a weak phase object and the amplitude observed in the image plane is1where fe (Θ) is the electron scattering factor, r is a postition variable, Θ a scattering angle and x(Θ) the lens transfer function. x(Θ) is given by2where Cs is the objective lens spherical aberration coefficient, the wavelength, and f the defocus.We shall consider one dimensional scattering that might arise from a cross sectional specimen containing disordered planes of a heavy element stacked in a regular sequence among planes of lighter elements. In a direction parallel to the disordered planes there will be a continuous distribution of scattering angle.

On the role of tin underlays for the prevention of thermal grooving in thin gold films

1986 ◽  
Vol 44 ◽  
pp. 732-733
Author(s):  
Jin Young Kim ◽  
R. E. Hummel ◽  
R. T. DeHoff
Keyword(s):  
Thin Film ◽  
Free Surface ◽  
Grain Boundary ◽  
Beneficial Effect ◽  
Failure Mechanism ◽  
Failure Mechanisms ◽  
Distinct Advantage ◽  
Gold Films ◽  
Gold Thin Film

Gold thin film metallizations in microelectronic circuits have a distinct advantage over those consisting of aluminum because they are less susceptible to electromigration. When electromigration is no longer the principal failure mechanism, other failure mechanisms caused by d.c. stressing might become important. In gold thin-film metallizations, grain boundary grooving is the principal failure mechanism.Previous studies have shown that grain boundary grooving in gold films can be prevented by an indium underlay between the substrate and gold. The beneficial effect of the In/Au composite film is mainly due to roughening of the surface of the gold films, redistribution of indium on the gold films and formation of In2O3 on the free surface and along the grain boundaries of the gold films during air annealing.

Atomic Imaging of Crystals using Large-Angle Electron Scattering in STEM

1990 ◽  
Vol 48 (1) ◽  
pp. 74-75
Author(s):  
D.E. Jesson ◽  
S. J. Pennycook
Keyword(s):  
Wave Function ◽  
Electron Scattering ◽  
Numerical Solutions ◽  
Large Angle ◽  
Real Space ◽  
High Angle ◽  
Analytical Treatment ◽  
Order Zero ◽  
Experimental Conditions ◽  
Ewald Sphere

It is well known that conventional atomic resolution electron microscopy is a coherent imaging process best interpreted in reciprocal space using contrast transfer function theory. This is because the equivalent real space interpretation involving a convolution between the exit face wave function and the instrumental response is difficult to visualize. Furthermore, the crystal wave function is not simply related to the projected crystal potential, except under a very restrictive set of experimental conditions, making image simulation an essential part of image interpretation. In this paper we present a different conceptual approach to the atomic imaging of crystals based on incoherent imaging theory. Using a real-space analysis of electron scattering to a high-angle annular detector, it is shown how the STEM imaging process can be partitioned into components parallel and perpendicular to the relevant low index zone-axis.It has become customary to describe STEM imaging using the analytical treatment developed by Cowley. However, the convenient assumption of a phase object (which neglects the curvature of the Ewald sphere) fails rapidly for large scattering angles, even in very thin crystals. Thus, to avoid unpredictive numerical solutions, it would seem more appropriate to apply pseudo-kinematic theory to the treatment of the weak high angle signal. Diffraction to medium order zero-layer reflections is most important compared with thermal diffuse scattering in very thin crystals (<5nm). The electron wave function ψ(R,z) at a depth z and transverse coordinate R due to a phase aberrated surface probe function P(R-RO) located at RO is then well described by the channeling approximation;

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