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Physical Review

Towards a Quantum Many-Body Theory of Lattice Dynamics. I. Time-Dependent Hartree Approximation

Donald R. Fredkin, N. R. Werthamer

Published May 31, 1965• 78 citations
Publisher

Abstract

The phonon is discussed as an example of a collective mode which restores a symmetry property (in this case, translational invariance) to a system whose Hamiltonian is invariant under the symmetry operation, but in whose ground state the symmetry is broken. The crystal lattice is first studied within the time-independent Hartree approximation. It is then shown that allowing small time-dependent changes in the Hartree field generates an equation for the normal modes of vibration. The three k=0 modes with $\ensuremath{\omega}=0$ are shown to represent uniform translations of the solid, as expected. The $\mathbf{k}\ensuremath{\ne}0$ modes are analyzed to extract those three which may be identified as one-phonon modes, and the contribution of these modes to the free energy is computed. The recent theory of Brout is found to be equivalent to the Hartree approximation with the further assumption that the atoms are infinitely heavy. No restrictions are made here on the interatomic potential other than that a hard core is absent. The reduction of the present theory to well-known results in the case of harmonic forces is demonstrated. An extension to include hard cores, analogous to the Brueckner theory, is discussed.

DOI
10.1103/physrev.138.a1527

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This thesis is a collection of theoretical investigations into different aspects of the broad subject of quantum many-body theory. The results are grouped into three main parts, which in turn are divided into separate self-contained sections. Some of the work is presented in the form of published papers and papers that have been submitted for publication. The first section of Part A introduces some of the concepts involved in many-body problems, by developing methods to evaluate expectation values of the form . In the rest of Part A I consider collective excitations of finite quantum systems. The calculations are confined to nuclei because the results can then be compared with the extensive investigations that have been made into collective nuclear modes. In Section AII, wavefunctions are proposed for rotational excitations of even-even nuclei. Both isoscalar and isovector nuclear modes are discussed. In particular, the l2,m> isoscalar states are investigated for both spherical and deformed even-even nuclei, and the simplest isovector wavefunction is shown to give a good description of the giant dipole resonance. In section AIII wavefunctions are proposed for compressional vibrational states of spherical nuclei. Section AIV discusses sum rules for nuclear transitions of a given electric multipolarity. It is found that the 2+ and 1- states investigated in section AII and all but one of the vibrational states discussed in AIII each exhaust a large part of the appropriate sum rule. In Part B I consider the problem of how to describe flow in quantum fluids. In particular, we want to be able to identify the physical motion represented by any given many-body wavefunction. Section BI derives a guantum mechanical velocity field for a many-body system, paying special attention to the need for a quantum continuity equation. It is found that when the wavefunction has the usual time dependence e-iwt , that the quantum velocity formula averages over all oscillatory motion, so that much of the physical nature of the flow field is lost. In section BII a particular wavefunction is proposed to represent the quantum excitation corresponding to any given potential flow field. The results obtained by considering specific examples are very encouraging. In Part C I investigate the properties of surfaces. Section CI presents a theoretical description of the tension, energy and thickness of a classical liquid-vapour interface. In section CII the classical results are extended to describe the surface of a quantum system, namely superfluid helium four. Problems occur for the quantum system if the correlations arising from the zero-point-motion of the phonon modes are included in the ground state wavefunction. Finally, in section CIII discuss generalized virial theorems that give the change in the free energy of a system undergoing an infinitesimal deformation. For example, a particular deformation gives the expression used in CII, for the surface tension of a plane quantum surface.

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•Jan 1, 1977•2 citations
The phonon is discussed as an example of a collective mode which restores a symmetry property (in this case, translational invariance) to a system whose Hamiltonian is invariant under the symmetry operation, but in whose ground state the symmetry is broken. The crystal lattice is first studied within the time-independent Hartree approximation. It is then shown that allowing small time-dependent changes in the Hartree field generates an equation for the normal modes of vibration. The three k=0 modes with \ensuremathω=0\ensuremath{\omega}=0\ensuremathω=0 are shown to represent uniform translations of the solid, as expected. The k\ensuremath≠0\mathbf{k}\ensuremath{\ne}0k\ensuremath=0 modes are analyzed to extract those three which may be identified as one-phonon modes, and the contribution of these modes to the free energy is computed. The recent theory of Brout is found to be equivalent to the Hartree approximation with the further assumption that the atoms are infinitely heavy. No restrictions are made here on the interatomic potential other than that a hard core is absent. The reduction of the present theory to well-known results in the case of harmonic forces is demonstrated. An extension to include hard cores, analogous to the Brueckner theory, is discussed.
Working within a time-dependent Hartree-Fock framework, one develops a semiclassical approximation appropriate for large systems. It is demonstrated that the standard semiclassical approach, the Thomas-Fermi approximation, is inconsistent with Hartree-Fock theory when the basic two-body interaction is short-ranged (as in nuclear systems, for example). However, by introducing a simple extension of the Thomas-Fermi approximation, one overcomes this problem. One also discusses the infinite nuclear matter problem and point out that time-dependent Hartree-Fock theory yields collective modes of the zero sound variety instead of ordinary hydrodynamic (first) sound. One thus emphasizes that one should be extremely circumspect when attempting to cast the equations of motion of time-dependent Hartree-Fock theory into a hydrodynamic-like form.
The Hamiltonian most often used to describe a system of electrons interacting with lattice vibrations has the asymmetry that the electrons are represented by the creation and annihilation operators which arise from quantum field theory whereas the lattice vibrations are represented by the one-particle ladder operators of the one-dimensional harmonic-oscillator problem. Although the equal spacing of the harmonic-oscillator energy levels and the commutation relations satisfied by the oscillator ladder operators have led to an interpretation of this formalism in terms of the "creation and annihilation" of phonons, the phonons thus defined are not the quasiparticles which are obtained by a field-theoretical formulation of the lattice Hamiltonian in the harmonic approximation. A Hamiltonian is derived in this paper in which both the electrons and the lattice (in the harmonic approximation) are represented in field-theoretical formalism. A lattice creation operator in this formulation actually creates a vibrational mode (in a given state) from the physical vacuum, in contrast to a ladder operator which merely generates transitions between two states of an already existing vibrational mode. As a consequence, the number operator for the lattice quasiparticles commutes with the Hamiltonian, a property which is useful in certain applications. It is shown that even though our Hamiltonian is formally different from the ordinary one, it yields equivalent results for the state vectors of physical interest.
We develop a time-dependent Hartree-Fock approximation that is appropriate for Bose-condensed systems. Defining a depletion Green's function allows the construction of condensate and depletion particle densities from eigenstates of a single time-dependent (oscillating) Hamiltonian, guaranteeing that our approach is a number-conserving approximation. The poles of this Green's function yield the energies of number-changing excitations for which the condensate particle number is held fixed, which we show has a gapped spectrum in the superfluid state. The linearized time-dependent version of this has poles at the collective frequencies of the system, yielding the expected zero sound mode for a uniform infinite system. We show how the approximations may be expressed in a general linear response formalism.
This thesis is a collection of theoretical investigations into different aspects of the broad subject of quantum many-body theory. The results are grouped into three main parts, which in turn are divided into separate self-contained sections. Some of the work is presented in the form of published papers and papers that have been submitted for publication. The first section of Part A introduces some of the concepts involved in many-body problems, by developing methods to evaluate expectation values of the form . In the rest of Part A I consider collective excitations of finite quantum systems. The calculations are confined to nuclei because the results can then be compared with the extensive investigations that have been made into collective nuclear modes. In Section AII, wavefunctions are proposed for rotational excitations of even-even nuclei. Both isoscalar and isovector nuclear modes are discussed. In particular, the l2,m> isoscalar states are investigated for both spherical and deformed even-even nuclei, and the simplest isovector wavefunction is shown to give a good description of the giant dipole resonance. In section AIII wavefunctions are proposed for compressional vibrational states of spherical nuclei. Section AIV discusses sum rules for nuclear transitions of a given electric multipolarity. It is found that the 2+ and 1- states investigated in section AII and all but one of the vibrational states discussed in AIII each exhaust a large part of the appropriate sum rule. In Part B I consider the problem of how to describe flow in quantum fluids. In particular, we want to be able to identify the physical motion represented by any given many-body wavefunction. Section BI derives a guantum mechanical velocity field for a many-body system, paying special attention to the need for a quantum continuity equation. It is found that when the wavefunction has the usual time dependence e-iwt , that the quantum velocity formula averages over all oscillatory motion, so that much of the physical nature of the flow field is lost. In section BII a particular wavefunction is proposed to represent the quantum excitation corresponding to any given potential flow field. The results obtained by considering specific examples are very encouraging. In Part C I investigate the properties of surfaces. Section CI presents a theoretical description of the tension, energy and thickness of a classical liquid-vapour interface. In section CII the classical results are extended to describe the surface of a quantum system, namely superfluid helium four. Problems occur for the quantum system if the correlations arising from the zero-point-motion of the phonon modes are included in the ground state wavefunction. Finally, in section CIII discuss generalized virial theorems that give the change in the free energy of a system undergoing an infinitesimal deformation. For example, a particular deformation gives the expression used in CII, for the surface tension of a plane quantum surface.
The ground-state phase transition and the phonon dispersion relation of the quantum double-well model are studied by means of the time-dependent variational approach combined with a Hartree-type many-body trial wavefunction. The single-particle state is taken to be a frozen Jackiw–Kerman wavefunction. Under the condition of minimum uncertainty relation, we obtain an effective classical Hamiltonian for the system and equations of motion for the particle's expectation values. It is shown that the effective substrate potential transits from a symmetric double-well potential to a symmetric single-well potential, and the ground state exhibits a transition from a broken symmetry phase to a restored symmetry phase as increasing the strength of quantum fluctuations. We also obtain the phonon dispersion relations and the phonon gaps at the two phases.
This thesis is a collection of theoretical investigations into different aspects of the broad subject of quantum many-body theory. The results are grouped into three main parts, which in turn are divided into separate self-contained sections. Some of the work is presented in the form of published papers and papers that have been submitted for publication. The first section of Part A introduces some of the concepts involved in many-body problems, by developing methods to evaluate expectation values of the form . In the rest of Part A I consider collective excitations of finite quantum systems. The calculations are confined to nuclei because the results can then be compared with the extensive investigations that have been made into collective nuclear modes. In Section AII, wavefunctions are proposed for rotational excitations of even-even nuclei. Both isoscalar and isovector nuclear modes are discussed. In particular, the l2,m> isoscalar states are investigated for both spherical and deformed even-even nuclei, and the simplest isovector wavefunction is shown to give a good description of the giant dipole resonance. In section AIII wavefunctions are proposed for compressional vibrational states of spherical nuclei. Section AIV discusses sum rules for nuclear transitions of a given electric multipolarity. It is found that the 2+ and 1- states investigated in section AII and all but one of the vibrational states discussed in AIII each exhaust a large part of the appropriate sum rule. In Part B I consider the problem of how to describe flow in quantum fluids. In particular, we want to be able to identify the physical motion represented by any given many-body wavefunction. Section BI derives a guantum mechanical velocity field for a many-body system, paying special attention to the need for a quantum continuity equation. It is found that when the wavefunction has the usual time dependence e-iwt , that the quantum velocity formula averages over all oscillatory motion, so that much of the physical nature of the flow field is lost. In section BII a particular wavefunction is proposed to represent the quantum excitation corresponding to any given potential flow field. The results obtained by considering specific examples are very encouraging. In Part C I investigate the properties of surfaces. Section CI presents a theoretical description of the tension, energy and thickness of a classical liquid-vapour interface. In section CII the classical results are extended to describe the surface of a quantum system, namely superfluid helium four. Problems occur for the quantum system if the correlations arising from the zero-point-motion of the phonon modes are included in the ground state wavefunction. Finally, in section CIII discuss generalized virial theorems that give the change in the free energy of a system undergoing an infinitesimal deformation. For example, a particular deformation gives the expression used in CII, for the surface tension of a plane quantum surface.