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CRC Press eBooks

Advanced Variational Methods

Omar Benhar A, Stefano Fantoni

Published May 5, 2020• 0 citations
Publisher

Abstract

The description of Fermi systems based on Correlated Basis Functions (CBF) is a natural extension of the variational approach, in which the trial ground state wave function is written in the form. The main problem associated with the neglect, or the approximate treatment, of elementary diagrams is the possible violation of the variational principle, which may become significant at high density. Besides the capability to systematically improve upon the variational estimates of the ground-state energy, the CBF formalism provides a consistent framework to carry out calculations of different nuclear matter properties. In CBF perturbation theory, one has to evaluate matrix elements of the bare nuclear Hamiltonian, the effects of correlations being taken into account by the transformation of the basis states describing the non interacting system. However, the same result can in principle be obtained transforming the Hamiltonian, and using the Fermi gas basis.

DOI
10.1201/9781351175340-5

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The description of Fermi systems based on Correlated Basis Functions (CBF) is a natural extension of the variational approach, in which the trial ground state wave function is written in the form. The main problem associated with the neglect, or the approximate treatment, of elementary diagrams is the possible violation of the variational principle, which may become significant at high density. Besides the capability to systematically improve upon the variational estimates of the ground-state energy, the CBF formalism provides a consistent framework to carry out calculations of different nuclear matter properties. In CBF perturbation theory, one has to evaluate matrix elements of the bare nuclear Hamiltonian, the effects of correlations being taken into account by the transformation of the basis states describing the non interacting system. However, the same result can in principle be obtained transforming the Hamiltonian, and using the Fermi gas basis.
We study the connections between the chain summations of variational theories of Fermi fluids and those generated by ring-diagram summations in the correlated-basis-functions (CBF) perturbation theory. The effective interactions of CBF theory and the random-phase-approximation (RPA) equations in the correlated basis are rewritten in an irreducible form. We discuss local approximations to the irreducible vertex which are sympathetic with the use of variational wave functions. They allow contact to be made with conventional formulations of the RPA, to weak-coupling, pseudopotential, or "local-screening" theories. Our studies lead also to consistency requirements between variational calculations of ground-state properties and the effective interactions used in CBF theory.
The method of correlated basis functions provides a means of systematically exploiting our intuitive understanding of real physical systems. Here we seek especially to develop a formalism for describing systems of strongly interacting fermions, for example, nuclei and liquid He3{\mathrm{He}}^{3}He3, using a complete set of correlated functions ${\ensuremath{\Psi}}_{\mathrm{m}}=\frac{F{\ensuremath{\Phi}}_{\mathrm{m}}}{{({\ensuremath{\Phi}}_{\mathrm{m}}, {F}^{2}{\ensuremath{\Phi}}_{\mathrm{m}})}^{\frac{1}{2}}}$. FFF is taken as a product of two-body factors, $\ensuremath{\Pi}{i<j}^{}[f({r}_{\mathrm{ij}})]$, the f(rij)f({r}_{\mathrm{ij}})f(rij​) embodying at least the correlations arising from strong short-range repulsions; and ${{\ensuremath{\Phi}}_{\mathrm{m}}}$, a set of independent-particle-model functions which might serve as a basis in the absence of highly singular interactions. The matrix elements Hmn{\mathfrak{H}}_{\mathrm{mn}}Hmn​, Nmn{\mathfrak{N}}_{\mathrm{mn}}Nmn​ of the Hamiltonian and identity operators with respect to the correlated basis ${{\ensuremath{\Psi}}_{\mathrm{m}}}$ are evaluated by generalization of cluster-expansion techniques developed originally for the calculation of the partition function of a classical imperfect gas and adapted to the quantum-mechanical many-body problem by Iwamoto and Yamada. Contributions to our expansions for the Hmn{\mathfrak{H}}_{\mathrm{mn}}Hmn​ are classified according to order of magnitude in the quantity $\ensuremath{\rho}\ensuremath{\omega}$, where $\ensuremath{\omega}=\ensuremath{\int}({f}^{2}(r)\ensuremath{-}1)d\mathrm{r}$ is a "correlation parameter" and $\ensuremath{\rho}$ the average particle density. To the extent that $|\ensuremath{\rho}\ensuremath{\omega}|$ is small, it provides a true expansion parameter. A detailed technical discussion of the cluster expansions is given, with special emphasis on their symmetry properties upon truncation. Although the many-body problem is soluble by simultaneous diagonalization of the matrices (Hmn{\mathfrak{H}}_{\mathrm{mn}}Hmn​) and (Nmn{\mathfrak{N}}_{\mathrm{mn}}Nmn​), it is preferable first to transform to an orthonormal basis of "unperturbed" correlated functions ${{\ensuremath{\Theta}}_{\mathrm{m}}}$ with respect to which the Hamiltonian and identity operators have the matrix representations (Hmn{H}_{\mathrm{mn}}Hmn​) and $({N}_{\mathrm{mn}})=({\ensuremath{\delta}}_{\mathrm{mn}})$, and then to attempt the separate diagonalization of (Hmn{H}_{\mathrm{mn}}Hmn​). In general, such a transformation is expedited by the L\"owdin procedure carried out to the desired order in $\ensuremath{\rho}\ensuremath{\omega}$. However, a Schmidt orthogonalization scheme might prove more advantageous in specific cases. Field-theoretic techniques (of both perturbative and nonperturbative nature) may be brought to bear in the diagonalization of (Hmn{H}_{\mathrm{mn}}Hmn​). The inverse of the unitary transformation which takes the basis ${{\ensuremath{\Phi}}_{\mathrm{m}}}$ into the basis ${{\ensuremath{\Theta}}_{\mathrm{m}}}$, applied to the given singular Hamiltonian, leads---for any FFF in the class considered---to a non-singular "effective Hamiltonian." Following this formal cue, we set out to construct explicitly a second-quantized effective Hamiltonian which generates the same matrix elements, to prescribed order in $\ensuremath{\rho}\ensuremath{\omega}$, when operating between independent-particle kets of the model occupation-number representation, as does the given Hamiltonian in the configuration-space representation, between the corresponding correlated functions of the L\"owdin basis. The quasiparticles described by this effective Hamiltonian interact via well-behaved two-body, three-body, \ifmmode\cdot\else\textperiodcentered\fi{}\ifmmode\cdot\else\textperiodcentered\fi{}\ifmmode\cdot\else\textperiodcentered\fi{}, QQQ-body, \ifmmode\cdot\else\textperiodcentered\fi{}\ifmmode\cdot\else\textperiodcentered\fi{}\ifmmode\cdot\else\textperiodcentered\fi{} potentials, in contrast to the highly singular two-body interactions of the real particles. For small $|\ensuremath{\rho}\ensuremath{\omega}|$, the effective two-body forces predominate. An avenue to deeper understanding of the applicability of the nuclear-shell model and the dressed-quasiparticle theory of liquid He3{\mathrm{He}}^{3}He3 has been opened. This article treats only the formalism for a uniform extended medium. Numerical calculations, as well as the extension of the method to finite systems, will follow.
Abstract The main task of microscopic many-body theory is to provide an understanding and an explanation of properties of macroscopic systems from no other information than the properties of the underlying Hamiltonian, the particle statistics, and the macroscopic geometry of the system. Variational wave functions have been a very successful technique for examining the ground state and dynamic properties of dense quantum fluids. Specifically the “optimized (Fermi)-hypernetted chain” ((F)HNC-EL) hierarchy of approximations reproduces, for simple interactions like electrons and quantum fluids, the most basic features of a self-bound many-body system, namely binding, saturation, and spinodal decomposition. The relationships between Green’s functions based perturbation theory and variational wave functions have been clarified in much detail in the past. In the language of Feynman diagrams, a self-consistent summation of ring- and ladder-diagrams is the minimum requirement for a satisfactory microscopic description of these basic features. Realistic nucleon–nucleon interactions pose further problems: The most difficult aspect of the nuclear many-body problem is caused by the form of the microscopic nucleon–nucleon interaction which depends at least on the spin, isospin, the relative orientation and angular momentum of the interacting particles. Simple variational methods as used for electrons and quantum fluids are inadequate. Correlation functions that have the same structure as the interactions lead to so-called “commutator diagrams” that have, so far, been mostly neglected. We have shown in the past that these corrections can be very important if the two-body interactions are very different in different spin- or isospin channels. To deal with the problem of realistic nuclear interactions we have combined techniques of the Jastrow–Feenberg variational method and the local parquet-diagram theory. In the language of diagrammatic perturbation theory, “commutator diagrams” can be identified with non-parquet diagrams. We examine the physical processes described by these terms and include the relevant diagrams in a way that is suggested by the Jastrow–Feenberg approach. We show that the corrections from non-parquet contributions are, at short distances, larger than all other many-body effects. We examine here neutron matter as a prototype of systems with state-dependent interactions. Calculations are carried out for neutrons interacting via the so-called v8v_8v8​ v 8 version of four popular interactions. We determine the structure and effective interactions and apply the method to the calculation of the energetics, structure and dynamic properties such as the single-particle self-energy and the dynamic response functions as well as BCS pairing in both singlet and triplet states. We find that many-body correlations lead to a strong reduction of the spin-orbit interaction, and, therefore, to a suppression of the 3P2^3\textrm{P}_23P2​ 3 P 2 and 3P2^3\textrm{P}_23P2​ 3 P 2 - 3F2^3\textrm{F}_23F2​ 3 F 2 gaps. We also find pairing in 3P0^3\textrm{P}_03P0​ 3 P 0 states; the strength of the pairing gap depends sensitively on the potential model employed.
The general form of the energy of the ground state of a many-fermion system is shown to be exactly of the form proposed by Brueckner and Bethe, without approximation. In a variational treatment, if the trial wave function is picked containing only pair correlations, together with all possible unlinked pairs, it is described by a two-body excitation matrix 〈m1m2∣A∣p1p2〉〈{m}_{1}{m}_{2}|A|{p}_{1}{p}_{2}〉〈m1​m2​∣A∣p1​p2​〉. Variation of this matrix in the Ritz-Rayleigh principle yields a set of integral equations of the scattering type for the matrix AAA. Hole-state energies are given self-consistently in terms of the matrix AAA, but particle-state energies are Hartree-Fock energies. This may be corrected for by widely enlarging the class of terms admitted into the wave function. If the approximation is then made of omitting a class of terms, defined as cross-linked clusters in $〈\ensuremath{\psi}|H|\ensuremath{\psi}〉$, the particle-state energies are easily renormalized. Variation then leads to an infinite hierarchy of integral equations.
I discuss the derivation of an effective interaction, obtained from a realistic nuclear Hamiltonian using the formalism of Correlated Basis Functions (CBF) and the cluster expansion technique. Unlike the bare nucleon-nucleon potential, this effective interaction is well behaved, and suitable for carrying out perturbative calculations of a variety of equilibrium and non-equilibrium properties of nuclear matter using the basis of eigenstates of the non interacting system. The robustness and accuracy of the proposed approach are thoroughly examined, comparing the results of its application to the Femi hard-sphere system to the predictions of low-density expansions. Selected properties of nuclear matter, at both zero and nonzero temperatures, are reported and discussed.
As a hypothetical inhomogeneous quantum many-body model, we take a weakly interacting Bose gas made inhomogeneous by the presence of a weak external field. The interaction is assumed to be Fourier transformable and characterized by a strength parameter \ensuremath{\lambda}; this is also true for the external field, characterized by a strength parameter \ensuremath{\varepsilon}. The ground-state energy is calculated to order ${\ensuremath{\varepsilon}}^{2}$${\ensuremath{\lambda}}^{2}$ using three methods: diagrammatic perturbation theory, correlated basis functions (CBF), and density-functional theory (DFT). The diagrammatic perturbation theoretical calculation is new. It differs from our earlier approach for homogeneous Bose systems which evolved from the Hugenholtz-Pines theory. We are able to reproduce the same results in an efficient manner. For the inhomogeneous system, the results are used to measure CBF against DFT. It is found that in their simplest forms CBF yields results which are better than the renormalized DFT by Ebner and Saam. In particular, CBF is superior to DFT in the local-density approximation, even though the latter was designed to take care of systems with slow and small density variations such as the model considered here.