INSTITUTO TECNOLGICO DE AGUASCALIENTES

WORK PRESENT AS REQUIRED BY THE MATTER OF:

MOLECULAR SIMULATION

PROFESSOR:
D. NORMA RANGEL

WORK TITLE:
REPORT OF DENSITY MATRICES AND DENSITY OPERATOR, BASED ON THE
CHAPTER TWO OF THE BOOK THE FUNDAMENTALS OF DENSITY
FUCTIONAL THEORY

BY:
EDIHT SOFA MARTNEZ RODRGUEZ
STUDENT OF FIRST SEMESTER OF M.C.I.Q

SATURDAY 02TH OF MAY OF 2015

AGUASCALIENTES, AGUASCALIENTES, MEXICO

INTRODUCTION
A density matrix describing a quantum system in a mixed state, a statistical
ensemble of several quantum states in contrast to a pure state, described by a
unique state vector. The density matrix is a representation of a linear operator called
the density operator. The density operator encodes all statistical properties of a
quantum system in the most conceivable general situation, in particular when the
description of a pure quantum state is not possible.
To calculate the most elements of a matrix only a few of the many coordinates of a
wave function of N-particles are used. Density matrices are useful tools that help us
extract the most relevant information of monstrous buildings such as the wave
functions of N-particles.

DEVEPLOMENT
Density matrices are suitable to work for some applications, density matrices have
one or two spin dependent particles which can be differentiated by the number of
particles and dealing results obtained, although mathematical procedures to obtain
They can be performed in the same manner. The matrix density of a particle spin
state dependent | is given by:
(1)

The elements of the density matrix have no physical meaning, unless the terms of
the diagonal. The pre-factor N is chosen so that in the subsequent diagonal matrix
in the spatial density of particles [n (r)], this in turn is the probability density of the
coordinate measuring particle. In general, the eigenvalues of the density matrix of a
particle are real numbers.

A matrix of two-particle density is given by:

(2)

As in the previous case, first only the diagonal terms have physical meaning and
secondly, the trace (sum of diagonal elements) matrix gives the total number of
electron pairs.
Independent relations spin are obtained consequently taking the trail on the spin
variables. As for the particle matrix, the diagonal matrix of two particles torque
density gives [n2 (x1, x2)], i.e. the probability density of finding a particle in x1 and
x2.
To apply for example to fermions is used as the basis equation (2) and algebraic to
work it arrangements are made, and because the orthonormality spin the sum of a
part of the equation gives the result, that no risk due to a part of the equation gives
zero result.
The equation presented below:
(3)

It is the result of considering that N / 2 orbital spaces are occupied by both directions
of spin, after following the rules of the sum given certain factors and taking certain
other considerations allow to have above equation. It is important because the last
part of equation (3)
(3.1)

There is a correlation called exchange. For the general case two different
correlations are introduced:

(4)

(5)

If the distances (r1 - r2) are very large equation (4) tends to 1 and equation (5) tends
to 0.
In the case of a homogeneous system of non-interacting fermions, the gap around
the Fermion exchange since the distribution it depends on all other fermions. For
interacting systems, exchange and correlation contribute to energy.
Operators are a mathematical tool that allows us to determine any observable
property of the system by the wave function. A density operator contains the
available physical information about a blend. The operator acting on the wave
functions of the states of the system and when an operator to a wave function is
obtained a new function applies. In our theme particle density it should be
represented as the expected value of a particle density operator, which for N-particle
system is given by:
(6)

Here is the operator position and is the spin operator of i-particle.

The only results that can be obtained when the observable is measured are
eigenvalues.
The expected values as its name suggests is the value expected from a statistical
experiment. Providing an operator of a single particle, knowledge of the density
matrix of a particle is sufficient to calculate the expected value. For example, the

expected values of a spin operator are expressed using the matrix of a particle of
spin dependent.
The exchange-correlation density gives the probability of finding two electrons
simultaneously in one and one in r2 r1 contains information about the correlated
motion of two electrons.
Energy breaks down naturally into kinetic energy, potential energy and energy
Hartree call. The idea behind a physical space for exchange and correlation is due
to the Pauli Exclusion Principle parallel electrons cannot be too close to each other
in space, and the repulsive interaction leads a large reduction in density couple of
small distances of the particles in the pair. The exchange-correlation hole is defined
by:
(7)

For systems of few particles the hole of exchange and correlation must be inserted
with the correct use of self interaction term Hartree, while for large systems where
the particles are essentially localized interaction term Hartree goes to zero, even if
the particles are essentially localized interaction can be maintained greater than
zero.
An important tool for the formal development of the theory of many bodies produce
a base for many tests and representations of problems, and have been called
integration on the coupling constant. This constant is called . And for just apply it to
a phase factor, matrices linking certain elements become real. The so-called
adiabatic assumption considered for critical applications

The adiabatic principle says that a system in the ground state | remain that way
if

, for which the adiabatic assumption is valid, and the ground state is

separated by an interval of excitation spectrum of the system. Among other

applications adiabatic principle forms the basis for the quantum mechanical
treatment of the adiabatic forces for ion motion in molecules and solids.

A system composed of several particles that interact with the pair potential is known
as Coulomb system. Several different models can be raised depending on the
different charges that may have particles.
The external potential (v) is designed to create the Coulomb field of nuclei fixed in
position R and having electric charges Z. The N-electrons interact with each other
Coulomb forces. Nuclear Position R and the nuclear charge Z are treated as a
parameter on the Hamiltonian:

(8)

If we put the constant with Z, where 0 1, then for = 0 the N-electron in a

constant external potential (zero) and repel each other by Coulomb forces. The much
heavier mass M of the nuclei, is smaller kinetic energy compared to the electrons
and thus the better the adiabatic approximation. Only Local electro-neutrality
ensures that the total energy per volume does not depend on a constant

CONCLUSION
The density matrix is particularly useful for treating many-particle systems or
systems that have only incomplete information when we want to extend the reach of
these matrices used density operators give us physical information available on a
mixed state; mathematical and quantum mechanical knowledge for use in the
desired situations and to understand examples of developments of equations that
come in books and articles, also knowing the density matrix we can know the value
of the operator and thus give a value required expected. It is very important in various
applications to quantum mechanics and are the basis for understanding other

concepts such as the adiabatic principle and Coulomb systems. So if it can

understand and then apply these could be resolved unknowns that have to do with
the issue directly, or they can understand what is happening in other areas and
software applications.