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Jurnal Teori dan Aplikasi Fisika

Penentuan Density Matrix Sistem Kuantum Satu Partikel Dimensi Satu dengan Metode Discretized Path Integral (DPI)

Iyan Islamiyati, I Wayan Sudiarta, Lily Maysari Angraini

Published Feb 20, 2023• 0 citations
Publisher

Abstract

A mixed quantum system can be represented by a density matrix. By knowing the density matrix of the system, other thermodynamic properties of the system such as Helmholtz free energy and entropy can be determined. Computation of the density matrix of a one-dimensional single-particle quantum system using the discretized path integral(DPI) method is presented. The results of the DPI method were validated using the finite difference time domain (FDTD) method for a particle in an infinite square well and harmonic oscillator potentials. The results of density matrix, Helmholtz’s free energy and entropy have shown that the DPI method produces correct numerical values compared to the FDTD results. Then, the DPI method is used in the double-well potential by giving variations in barrier potential and temperature of the system. The results show that the particle will be tunneling when the barrier potential energy is more than the kinetic energy of the particle. The particle also can tunnel easily if the system has the higher temperature.

DOI
10.23960/jtaf.v11i1.2886

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A mixed quantum system can be represented by a density matrix. By knowing the density matrix of the system, other thermodynamic properties of the system such as Helmholtz free energy and entropy can be determined. Computation of the density matrix of a one-dimensional single-particle quantum system using the discretized path integral(DPI) method is presented. The results of the DPI method were validated using the finite difference time domain (FDTD) method for a particle in an infinite square well and harmonic oscillator potentials. The results of density matrix, Helmholtz’s free energy and entropy have shown that the DPI method produces correct numerical values compared to the FDTD results. Then, the DPI method is used in the double-well potential by giving variations in barrier potential and temperature of the system. The results show that the particle will be tunneling when the barrier potential energy is more than the kinetic energy of the particle. The particle also can tunnel easily if the system has the higher temperature.
A quantum system in the thermal equilibrium state is a mixed state consisting of statistical ensembles of several different quantum systems can be represented by a thermal density matrix. In this research, the thermal density matrix is calculated for two-particle system case non-interaction in one-dimensional square well and one-dimensional harmonic oscillator using finite difference time domain (FDTD) method. In addition, thermal density matrix calculations are also performed for the case of two particle systems interacting in a one-dimensional harmonic oscillator. We present results of probability densities, partition functions, and internal energies for three cases: two distinguishable particles, two fermions and two bosons. Validation of numerical results of thermal density matrix and probability density is accurate with analytical solutions. Then, the result of partition function and internal energy the system is strongly effect by temperature. At low temperatures, internal energy the system will lead to the lowest energy or ground state.
A general method for numerical computation of the thermal density matrix of a single-particle confined quantum system is presented. The Schrodinger equation in imaginary time τ is solved numerically by the finite difference time domain (FDTD) method using a set of initial wavefunctions at τ = 0. By choosing this initial set appropriately, the set of wavefunctions generated by the FDTD method can be used to construct the thermal density matrix. The theoretical basis of the method, a numerical algorithm for its implementation and illustrative examples in one, two and three dimensions are given in this paper. The numerical results show that the procedure is efficient and accurately determines the density matrix and thermodynamic properties of single-particle systems. Extensions of the method to more general cases are briefly indicated.
A general method for numerical computation of the thermal density matrix of a single-particle quantum system is presented. The Schrodinger equation in imaginary time tau is solved numerically by the finite difference time domain (FDTD) method using a set of initial wave functions at tau=0 . By choosing this initial set appropriately, the set of wave functions generated by the FDTD method can be used to construct the thermal density matrix. The theoretical basis of the method, a numerical algorithm for its implementation, and illustrative examples in one, two and three dimensions are given in this paper. The numerical results show that the procedure is efficient and accurately determines the density matrix and thermodynamic properties of single-particle systems. Extensions of the method to more general cases are briefly indicated.
The path integral is a method that often used in the quantum problems calculation. For example; the calculation of quantum system energy that has complex potential form. The method gives more easily than perturbation method. The method is also used to derive Green function, which usually used Fourier transformation. The Green function has widely application in quantum physics, since it used to compute solution of inhomogen differential equation as Schrodinger equation. In the particle physics, the Green function used as propagator in Feynman’s diagram. Considering the importance of Green function, and the powerfull of path integral method, in the paper, the method used to derive the formula of Green function for quantum harmonic oscillator system. The system has widely application to give more information of physical phenomena, for example, the atomic vibration in solid state. The result was also compared with Fourier transformation method and both give the same result as hoped.
Using an integral expression which is based on the use of discretized path integrals, the one-particle density matrix is evaluated for individual fermions in a one- and three-dimensional harmonic well. In this regard, the present paper improves and extends work previously done by Handler. By deriving a closed form expression for the path integral with finite discretization, the density is expressed as a one-dimensional integral that can be evaluated numerically. In addition, the trace of this density matrix, which corresponds to the number of particles present as a function of the Fermi energy, is evaluated in closed form. For finite discretization, the function is continuous in the Fermi energy, but approaches the correct discontinuous limit as the discretization becomes large. Oscillations are observed at the discontinuities analogous to the Gibbs phenomenon of Fourier analysis. Calculations of the density show a marked improvement in the classically allowed region when the discretization is only one level beyond the simple Thomas–Fermi theory. The density also penetrates into the classically forbidden region as the discretization is increased, but the presence of negative oscillations requires a higher level of discretization for a proper description in this region.
Using the discretized path integral formalism we develop a numerically convenient and accurate method for evaluating the finite time propagator (and density matrix) of a given system. The eigenfunctions and energies of large number of states of the system are also found. We demonstrate the accuracy of the method by computing eigenvalues, eigenfunctions, position and flux autocorrelation functions and complex time propagators for a large number of systems and comparing these results with those available from other sources. In all the cases we find very good agreement. The method thus provides a very simple and accurate procedure for the study of static and dynamic properties of a quantum system.