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

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

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;

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.

The build of nonlinear quantum mechancs and variations of feature of microscopic particles as well as their experimental affirmation

2014 ◽  
Vol 5 (3) ◽  
pp. 871-981 ◽  
Author(s):  
Pang Xiao Feng
Keyword(s):  
Wave Function ◽  
Quantum Mechanics ◽  
Lagrange Equation ◽  
Minimum Principle ◽  
Superposition Principle ◽  
Type Equation ◽  
Experimental Results ◽  
Traditional Concept ◽  
Nonlinear Quantum ◽  
Nonlinear Quantum Mechanics

We establish the nonlinear quantum mechanics due to difficulties and problems of original quantum mechanics, in which microscopic particles have only a wave feature, not corpuscle feature, which are completely not consistent with experimental results and traditional concept of particle. In this theory the microscopic particles are no longer a wave, but localized and have a wave-corpuscle duality, which are represented by the following facts, the solutions of dynamic equation describing the particles have a wave-corpuscle duality, namely it consists of a mass center with constant size and carrier wave, is localized and stable and has a determinant mass, momentum and energy, which obey also generally conservation laws of motion, their motions meet both the Hamilton equation, Euler-Lagrange equation and Newton-type equation, their collision satisfies also the classical rule of collision of macroscopic particles, the uncertainty of their position and momentum is denoted by the minimum principle of uncertainty. Meanwhile the microscopic particles in this theory can both propagate in solitary wave with certain frequency and amplitude and generate reflection and transmission at the interfaces, thus they have also a wave feature, which but are different from linear and KdV solitary wave’s. Therefore the nonlinear quantum mechanics changes thoroughly the natures of microscopic particles due to the nonlinear interactions. In this investigation we gave systematically and completely the distinctions and variations between linear and nonlinear quantum mechanics, including the significances and representations of wave function and mechanical quantities, superposition principle of wave function, property of microscopic particle, eigenvalue problem, uncertainty relation and the methods solving the dynamic equations, from which we found nonlinear quantum mechanics is fully new and different from linear quantum mechanics. Finally, we verify further the correctness of properties of microscopic particles described by nonlinear quantum mechanics using the experimental results of light soliton in fiber and water soliton, which are described by same nonlinear Schrödinger equation. Thus we affirm that nonlinear quantum mechanics is correct and useful, it can be used to study the real properties of microscopic particles in physical systems.

Holographic wave function and space-time

2019 ◽  
Author(s):  
Vitaly Kuyukov
Keyword(s):  
Wave Function ◽  
Space Time

Holographic wave function and space-time

Gravity as the curvature of the wave function of the universe.

2019 ◽  
Author(s):  
Vitaly Kuyukov
Keyword(s):  
Wave Function ◽  
The Universe

Gravity as the curvature of the wave function of the universe.

Gravity as the curvature of the wave function of the universe.

2019 ◽  
Author(s):  
Vitaly Kuyukov
Keyword(s):  
Wave Function ◽  
Wave Functions ◽  
Main Task ◽  
Reference Systems ◽  
Theory Of Relativity ◽  
General Theory Of Relativity ◽  
Principle Of Equivalence ◽  
Relative Wave Function ◽  
New Equation ◽  
The Universe

Modern general theory of relativity considers gravity as the curvature of space-time. The theory is based on the principle of equivalence. All bodies fall with the same acceleration in the gravitational field, which is equivalent to locally accelerated reference systems. In this article, we will affirm the concept of gravity as the curvature of the relative wave function of the Universe. That is, a change in the phase of the universal wave function of the Universe near a massive body leads to a change in all other wave functions of bodies. The main task is to find the form of the relative wave function of the Universe, as well as a new equation of gravity for connecting the curvature of the wave function and the density of matter.

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