Nonvariational Orbital Optimization Techniques for the AP1roG Wave Function

2014 ◽  
Vol 10 (11) ◽  
pp. 4873-4882 ◽  
Author(s):  
Katharina Boguslawski ◽  
Paweł Tecmer ◽  
Patrick Bultinck ◽  
Stijn De Baerdemacker ◽  
Dimitri Van Neck ◽  
...  
Keyword(s):  
Wave Function ◽  
Optimization Techniques ◽  
Orbital Optimization

A perturbation‐based super‐CI approach for the orbital optimization of a CASSCF wave function

2019 ◽  
Vol 40 (14) ◽  
pp. 1463-1470 ◽  
Author(s):  
Christian Kollmar ◽  
Kantharuban Sivalingam ◽  
Benjamin Helmich‐Paris ◽  
Celestino Angeli ◽  
Frank Neese
Keyword(s):  
Wave Function ◽  
Orbital Optimization

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.

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;

Review on the aerodynamics of intermediate compressor duct

2020 ◽  
Vol 14 (4) ◽  
pp. 7446-7468
Author(s):  
Manish Sharma ◽  
Beena D. Baloni
Keyword(s):  
High Pressure ◽  
Pressure Loss ◽  
Flow Analysis ◽  
Outer Wall ◽  
Optimization Techniques ◽  
Optimum Pressure ◽  
Research Areas ◽  
Static Pressure Distribution ◽  
High Pressure Compressor ◽  
Pressure Compressor

In a turbofan engine, the air is brought from the low to the high-pressure compressor through an intermediate compressor duct. Weight and design space limitations impel to its design as an S-shaped. Despite it, the intermediate duct has to guide the flow carefully to the high-pressure compressor without disturbances and flow separations hence, flow analysis within the duct has been attractive to the researchers ever since its inception. Consequently, a number of researchers and experimentalists from the aerospace industry could not keep themselves away from this research. Further demand for increasing by-pass ratio will change the shape and weight of the duct that uplift encourages them to continue research in this field. Innumerable studies related to S-shaped duct have proven that its performance depends on many factors like curvature, upstream compressor’s vortices, swirl, insertion of struts, geometrical aspects, Mach number and many more. The application of flow control devices, wall shape optimization techniques, and integrated concepts lead a better system performance and shorten the duct length.  This review paper is an endeavor to encapsulate all the above aspects and finally, it can be concluded that the intermediate duct is a key component to keep the overall weight and specific fuel consumption low. The shape and curvature of the duct significantly affect the pressure distortion. The wall static pressure distribution along the inner wall significantly higher than that of the outer wall. Duct pressure loss enhances with the aggressive design of duct, incursion of struts, thick inlet boundary layer and higher swirl at the inlet. Thus, one should focus on research areas for better aerodynamic effects of the above parameters which give duct design with optimum pressure loss and non-uniformity within the duct.

Application of Computational Mechanics to Tire Design—Yesterday, Today, and Tomorrow

2011 ◽  
Vol 39 (4) ◽  
pp. 223-244 ◽  
Author(s):  
Y. Nakajima
Keyword(s):  
Finite Element ◽  
New Technologies ◽  
Computational Mechanics ◽  
Design Procedure ◽  
Side Wall ◽  
Rolling Resistance ◽  
Optimization Techniques ◽  
Stress Strain ◽  
Element Analysis ◽  
Crown Shape

Abstract The tire technology related with the computational mechanics is reviewed from the standpoint of yesterday, today, and tomorrow. Yesterday: A finite element method was developed in the 1950s as a tool of computational mechanics. In the tire manufacturers, finite element analysis (FEA) was started applying to a tire analysis in the beginning of 1970s and this was much earlier than the vehicle industry, electric industry, and others. The main reason was that construction and configurations of a tire were so complicated that analytical approach could not solve many problems related with tire mechanics. Since commercial software was not so popular in 1970s, in-house axisymmetric codes were developed for three kinds of application such as stress/strain, heat conduction, and modal analysis. Since FEA could make the stress/strain visible in a tire, the application area was mainly tire durability. Today: combining FEA with optimization techniques, the tire design procedure is drastically changed in side wall shape, tire crown shape, pitch variation, tire pattern, etc. So the computational mechanics becomes an indispensable tool for tire industry. Furthermore, an insight to improve tire performance is obtained from the optimized solution and the new technologies were created from the insight. Then, FEA is applied to various areas such as hydroplaning and snow traction based on the formulation of fluid–tire interaction. Since the computational mechanics enables us to see what we could not see, new tire patterns were developed by seeing the streamline in tire contact area and shear stress in snow in traction.Tomorrow: The computational mechanics will be applied in multidisciplinary areas and nano-scale areas to create new technologies. The environmental subjects will be more important such as rolling resistance, noise and wear.

DEUTERON: WAVE FUNCTION AND PARAMETERS

2014 ◽  
Vol 36 (0) ◽  
pp. 100-106 ◽  
Author(s):  
І. І. Гайсак ◽  
В. І. Жаба
Keyword(s):  
Wave Function ◽  
Deuteron Wave Function

Operators and meaning of wave function

2016 ◽  
pp. 4039-4042
Author(s):  
Viliam Malcher
Keyword(s):  
Wave Function ◽  
Quantum Theory ◽  
State Vector ◽  
The State ◽  
Physical Significance ◽  
Central Problem ◽  
Quantum Mechanical ◽  
Mechanical Description ◽  
Quantum Mechanical Description ◽  
Interpretation Of Quantum Theory

The interpretation problems of quantum theory are considered. In the formalism of quantum theory the possible states of a system are described by a state vector. The state vector, which will be represented as |ψ> in Dirac notation, is the most general form of the quantum mechanical description. The central problem of the interpretation of quantum theory is to explain the physical significance of the |ψ>. In this paper we have shown that one of the best way to make of interpretation of wave function is to take the wave function as an operator.

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