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A 3D Numerical Statistical Solution For The Time-Independent Schrödinger Equation
A 3D Numerical Statistical Solution For The Time-Independent Schrödinger Equation
A 3D Numerical Statistical Solution For The Time-Independent Schrödinger Equation
ISSN No:-2456-2165
Abstract:- In previous papers we have studied the care about the energy density, boundary conditions,
extension of transition matrix chains B to the numerical source term, average properties of the medium, etc.,
statistical solution of the time-independent Schrödinger whereas in the case of B matrix chains we do that .
equation in one two dimensions x,y.
A physical transition matrix chain B for energy density U
In this paper we examine the extension of B- exist and can be defined by the recurrence relation,
transition matrix chains to the numerical statistical
solution of the time-independent Schrödinger equation in U (x, t+ dt) =B. U(x,t)
the three dimensions x, y, z.
NB: The transition matrix B has a place for the
However, extending the physical transition matrix boundary conditions BC and the source term S which are
chains B to the solution of the time-independent essential in the solution of the heat diffusion equation and
Schrödinger equation requires respecting certain the Schrödinger equation respectively.
limitations of the bases which we briefly explain in this
article. Therefore, a chain transition matrix B emerges and
must be able to describe the solution trajectory through its
We present the numerical statistical solution via B- own solution space for a given time evolution which is the
matrix chains in two illustrative examples, namely the energy solution E in 4-D x-t. space.
three-dimensional time-dependent heat diffusion
equation and the quantum particle in a three- The matrix solution for the energy density U(x,y,z,t) in
dimensional infinite potential well. The numerical results time dependent and time-independent PDE appears in
are surprisingly accurate. matrix equation form. All matrix equations “resulting
from the solution of PDE via the transition matrix” are
I. INTRODUCTION not eigenvalue equations. For example, the matrix
equation of the numerical solution of the heat diffusion
In two previous articles, we studied the extension of equation results in a system of non-homogeneous first-
transition matrix chains B to the numerical statistical order linear algebraic equations while the matrix
solution of the time-independent Schrödinger equation in equation of the numerical solution of the Schrödinger
one and two dimensions x, y. In this paper, we propose the equation is homogeneous and results in an eigenvalue
extension of transition matrix chains B to the numerical problem with multiple eigenvalues. Several eigenvalues
statistical solution of the time-independent Schrödinger have their corresponding eigenvectors. The time-
equation in the 3D geometric space x, y, z. dependent and time-independent Schrödinger equations
are in-depth examples of eigenvalue equations in
Note that extending the chains of the physical quantum mechanics, with their eigenvalues
transition matrix B for the solution of the thermal and time- corresponding to the allowed energy levels of the
independent Schrödinger equations requires the explanation quantum system. Generally speaking, in the statistical
of some basic physical and mathematical terms or concepts transition matrix B, the eigenvalue is the dominant
which we briefly explain in the following ten: eigenvalue (eigenvalue of the maximum absolute value)
equal to 1.
Square matrices are a subset of mathematical matrices
and physical square matrices that have physical meaning What is the Schrödinger equation and what is the time-
(such as transition matrix B) are a subset of square independent Schrödinger equation?
matrices.
The time-dependent equation is
Statistical transition matrices and Chains of statistical iℏ(dψ/dt)= Ĥψ,
transition matrices exist and its modeling works and the time-independent equation is
effectively in the solution of partial differential Eψ = Ĥψ.
equations. At present, we know of two, namely the
mathematical and statistical Markov transition matrix Showing that the Schrödinger equation is a second-
and the transition matrix B which is the subject of this order linear PDE in the so-called wave function ψ(x,t) and is
article. However, in Markov matrix chains we do not a way to probabilistically describe the time evolution of
The numerical solution replaces the analytical solution mv. 2π. Rn=nh. . . ………………………………………(1)
of the time-dependent PDE by discretizing space and time
into dx and dt and replacing the differentials dy/dx by n=1,2,3. . , infinity
[y+dy-2y +y-dy]/2dx And d ^2 y/dx ^ 2 by [y+dy-2y +y-
dy]/dx^2. etc. Where Rn is the nth radius of electrons circulating
around the nucleus.
In other words, the numerical solution method reduces
the PDE to a system of algebraic equations via the finite At the time, N. Bohr did not say a word about the
difference method FDM. electronic cloud or the superposition of quantum states. Nor
did he say about the electron cloud in a quadratic potential
On the other hand, calculus methods such as (FDM) nor about any of the quantization numbers (n, l, m, s) other
are not necessary in transition matrices of statistical than the principal quantum number n.
solutions since FDM techniques inherently exist in statistical
chains of transition matrices. This is called classical quantum mechanics, where the
electron is considered as a particle whose position x, speed v
This means that, in a way, the numerical statistical and trajectory in space are known. Although old and
solution is a subset of the numerical solution in which classical, Bohr's original hypothesis in 1913 introduced a
the differential calculus is ignored and replaced by the giant step towards modern quantum mechanics and the
statistics of the transition matrix. Schrödinger equation to come in 1927.
In addition, the method of separating variables
W(x,y,z,t)=X(x)Y(y)Z(z) f(t) is also not necessary Accordingly, we introduce the term classical quantum
because it is intrinsically included in the unit 4D mechanics which corresponds to the original model of
inseparable space x-t of the B matrix strings. quantum mechanics developed by N. Bohr's theory of the
The numerical (technical) method of Monte Carlo is the hydrogen atom in 1913 and to similar models which
closest to the Cairo technical method. However, the considered subatomic particles as a point in the x-t space.
numerical Monte Carlo method is a bit old and requires
generating a random numerical variable thousands of Modern quantum mechanics was supplemented by the
times. This makes the interpretation of its numerical 1927 Schrödinger equation and the Bohr/Copenhagen
results long and tedious. interpretation. This interpretation is known as the principle
Finally, it should be mentioned that today we only know of superposition of quantum states. It is considered the
one physical transition matrix which is the transition second giant leap emerging Bohr's modern theory of the
matrix B resulting from the so-called Cairo technique. hydrogen atom in 1927.
Through this article, we examine in detail two different N. Bohr introduced the concept of representing the
illustrative 3D physics problems in the areas of the heat dynamics of subatomic particles in space as a probability
diffusion equation and the time-independent Schrödinger cloud described by the Schrödinger equation which replaced
equation. Newton laws of motion. In this article we describe how to
apply the chains of the matrix B to describe the quantized
Namely, we present numerical results for time- dependence of the total energy E on a principal quantum
dependent thermal diffusion in a three-dimensional thermal number n (in order not to go further to other quantum
energy field and the steady-state distribution of quantum numbers l, m, s)
energy density in a 3D potential box.
The quantum hypothesis of energy and angular
momentum can be, in some way, replaced by the
quantification of time inherent in matrix chains B.
Fig 1 Heat Diffusion Flow in a Rectangular Cube with 27 Equally Spaced Free Nodes
Line 3 0.0000 1/6-RO/6 RO 0.0000 0.0000 1/6RO/6 However, it should be mentioned that the numerical
0.0000 0.00000.00000.00000.0000 1/6-RO/6 0.0000 results in reference 6 are not related to the thermal properties
0.0000 0.0000 0.0000 0.0000 of the support material.
0.00000.00000.00000.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 Numerical results for the thermal system in the following
table,
Line 14 0.0000 0.0000 0.0000 0.0000 1/6-RO/6 0.0000
0.00000.00000.00000.0000 1/6-RO/6 0.0000 1/6-RO/6 N= 1
RO 1/6-RO/6 0.00001/6-RO/60.00000.0000 0.0000
0.0000 0.0000 1/6-RO/6 0.0000 0.0000 0.00000.0000 0.000 100.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000
Line 25 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.000 0.000 0.000 0.000 0.000 0.000
0.0000 0.00000.00000.00000.0000 0.0000 0.0000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.0000 0.0000 1/6-RO/6 0.0000 0.000
0.00000.00000.00000.0000 1/6-RO/6 0.0000 0.0000 RO
1/6-RO/6 0.0000 Axial Temperature 0.000 0.000 0.000
Line 26 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 EXP RISE/DECAY ALPHA = -0.4302
0.0000 0.00000.00000.00000.0000 0.0000 0.0000
0.0000 0.0000 0.0000 1/6-RO/6 N=5
0.00000.00000.00000.0000 0.0000 1/6-RO/6 0.0000 1/6-
RO/6 RO 1/6-RO/6 24.107 139.25 24.107 7.42 25.387 7.427
1.280 3.903 1.280 7.427 25.387 7.427
2.560 7.80 2.560 0.379 1.280 0.379 1.280
3.903 1.280 0.379 1.280 0.379 0.000 0.190
0.000
N=10
N=15
1/6 0.0 0.0 4/16 1/6 0.0 1/6 0.0 0.0 0.0 0.0 0.0 1/6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1/6 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1/6 0.0 1/6 4/16 0.0 0.0 1/6
0.0 1/6 0.0 1/6 6/16 1/6 0.0 1/6 0.0 0.0 0.0 0.0 0.0 1/6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1/6
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1/6 0.0 0.0 3/16 1/6 0.0
0.0 0.0 1/6 0.0 1/6 4/16 0.0 0.0 1/6 0.0 0.0 0.0 0.0 0.0 1/6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1/6 0.0 0.0 0.0 0.0 0.0 1/6 0.00 1/6 4/16 1/6
0.0 0.0 0.0 1/6 0.0 0.0 3/16 1/6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1/6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1/6 0.0 0.0 0.0 0.0 0.0 1/6 0.0 1/6 3/16
0.0 0.0 0.0 0.0 1/6 0.0 1/6 4/16 1/6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 Note that we used an integer multiplication factor for
1/6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 the 27 diagonal entries M3 (I,i) of, 3 4 3 4 6 4 3 4 3 3 4 6 4 6
8 . . . etc
0.0 0.0 0.0 0.0 0.0 1/6 0.0 1/6 3/16 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 1/6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 Step 3
Verify that V(x,y,z) is an eigenvector of M3 with an
1/6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4/16 1/6 0.0 1/6 0.0 0.0 0.0 eigenvalue equal to 1.
0.0 0.0 1/6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
V(x,y,z)=
0.0 1/6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1/6 6/16 1/6 0.0 1/6 0.0 0.0
0.0 0.0 0.0 1/6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 635/256
0.0 0.0 1/6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1/6 4/16 0.0 0.0 1/6 0.0 63/16
0.0 0.0 0.0 0.0 1/6 0.0 0.0 0.0 0.0 0.0 0.0
635/256
0.0 0.0 0.0 1/6 0.0 0.0 0.0 0.0 0.0 1/6 0.0 0.0 6/16 1/6 0.0 1/6
0.0 0.0 0.0 0.0 0.0 1/6 0.0 0.0 0.0 0.0 0.0 63/16
0.0 0.0 0.0 0.0 1/6 0.0 0.0 0.0 0.0 0.0 1/6 0.0 1/6 8/16 1/6 0.0 641/96
1/6 0.0 0.0 0.0 0.0 0.0 1/6 0.0 0.0 0.0 0.0
63/16
0.0 0.0 0.0 0.0 0.0 1/6 0.0 0.0 0.0 0.0 0.0 1/6 0.0 1/6 6/16 0.0
0.0 1/6 0.0 0.0 0.0 0.0 0.0 1/6 0.0 0.0 0.0 635/256
0.0 0.0 0.0 0.0 0.0 0.0 1/6 0.0 0.0 0.0 0.0 0.0 1/6 0.0 0.0 4/16 63/16
1/6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1/6 0.0 0.0
635/256
0.0 0.0 0.0 0.0 0.0 0.0 0.0 1/6 0.0 0.0 0.0 0.0 0.0 1/6 0.0 1/6
6/16 1/6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1/6 0.0 193/48
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1/6 0.0 0.0 0.0 0.0 0.0 1/6 0.0 641/96
1/6 4/16 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1/6
63/16
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1/6 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 3/16 1/6 0.0 1/6 0.0 0.0 0.0 0.0 0 641/96
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1/6 0.0 0.0 0.0 0.0 0.0 45/4
0.0 0.0 1/6 4/16 1/6 0.0 1/6 0.0 0.0 0.0 0.0
..etc..
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1/6 0.0 0.0 0.0 0.0
0.0 0.0 0.0 1/6 3/16 0.0 0.0 1/6 0.0 0.0 0.0 M3 . V(x,y,z)=
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1/6 0.0 0.0 0.0 635/256
0.0 0.0 1/6 0.0 0.0 4/16 1/6 0.0 1/6 0.0 0.0
63/16
63/16
641/96
45/4
..etc..
IV. CONCLUSION
REFERENCES