In this work we discuss the extraction of mean field single particle Hamiltonians from a many body wave function of a fermionic system. While we primarily discuss lattice models we also look at neon in an augccpvdz basis set as an example. Our approach allows us to discuss the result of a many particle wave function in terms of a non-interacting description. In contrast to density functional theory approaches on the lattice this approach allows the extraction of appropriate kinetic terms. In result the extracted mean field theories are closer to the physics of the problem under investigation. Therefore, the extracted mean field Hamiltonians may provide an improved starting point for perturbative approaches. In addition, the technique can be used to decide whether a density matrix renormalization group calculation for interacting fermions has converged to the true ground state.
In this work we discuss the extraction of mean field single particle Hamiltonians from a many body wave function of a fermionic system. While we primarily discuss lattice models we also look at neon in an augccpvdz basis set as an example. Our approach allows us to discuss the result of a many particle wave function in terms of a non-interacting description. In contrast to density functional theory approaches on the lattice this approach allows the extraction of appropriate kinetic terms. In result the extracted mean field theories are closer to the physics of the problem under investigation. Therefore, the extracted mean field Hamiltonians may provide an improved starting point for perturbative approaches. In addition, the technique can be used to decide whether a density matrix renormalization group calculation for interacting fermions has converged to the true ground state.
Density functional theory provides the basis for uncounted studies of ground-state properties of many-body systems. However, the connection between the energy density functional and the underlying microscopic interactions of a given theory is not fully understood. In this thesis we use renormalization-group techniques in combination with density functional theory to study many-body systems from microscopic interactions. We apply our formalism to different one-dimensional systems. We start with systems of identical fermions interacting via a short-range repulsive and long-range attractive interaction which serves as a simple one-dimensional toy model for nuclei. After that we study systems of spin-1/2 fermions, where we assume interactions only between fermions with different spins and consider both a non-local interaction as in the previous case and a contact interaction. In particular, the contact interaction plays a prominent role for ultracold Fermi gases. We calculate ground-state properties such as the energy, density, intrinsic density and density correlation functions and compare our results to values obtained from other approaches. Moreover, we show how energies of excited states and the absolute square of the ground-state wavefunction can be extracted from the density-density correlation function. The relation between our formalism and conventional density functional theory as well as many-body perturbation theory is discussed which may help to guide the development of ab initio functionals for quantitative studies of nuclei in the future.
It is a characteristic of wisdom not to do desperate things. Henry David Thoreau Summary The essence of a mean-field method is to replace an interacting many-body problem with a set of independent-particle problems having an effective potential. It can be chosen either as an approximation for effects of interactions in an average sense or as an auxiliary system that can reproduce selected properties of an interacting system. The effective potential can have an explicit dependence on an order parameter for a system with a broken symmetry such as a ferro- or antiferromagnet. Mean-field techniques are vital parts of many-body theory: the starting points for practical many-body calculations and often the basis for interpreting the results. This chapter provides a summary of the Hartree–Fock approximation, the Weiss mean field, and density functional theory that have significant roles in the methods described in this book. Mean-field methods denote approaches in which the interacting many-body system is treated as a set of non-interacting particles in a self-consistent field that takes into account some effects of interactions in some way. In the literature such methods are often called “one-electron”; however, in this book we use “non-interacting” or “independent-particle” to refer to mean-field concepts and approaches. We reserve the terms “one-electron” or “one-body” to denote quantities that involve quantum mechanical operators acting independently on each body in a many-body system. Mean-field approaches are relevant for the study of interacting, correlated electrons because they lead to approximate formulations that can be solved more easily than more sophisticated approaches; when judiciously chosen, mean-field solutions can yield useful, physically meaningful results, and they can provide the basis and conceptual structure for investigating the effects of correlation. The particles that are the “bodies” in a many-body theory can be the original particles with their bare masses and interactions, or, most often, they may be the solutions of a set of mean-field equations chosen to facilitate the solution of the many-body problem. A large part of many-body theory in condensed matter involves the choice of the most appropriate independent particles. Hence, it is essential to define clearly the particles that are created and annihilated by the operators and in which the many-body theory is formulated.
We introduce a mean-field and a perturbative approach, based on clusters, to describe the ground state of fermionic strongly correlated systems. In the cluster mean-field approach, the ground-state wave function is written as a simple tensor product over optimized cluster states. The optimization of the single-particle basis where the cluster mean field is expressed is crucial in order to obtain high-quality results. The mean-field nature of the Ansatz allows us to formulate a perturbative approach to account for intercluster correlations; other traditional many-body strategies can be easily devised in terms of the cluster states. We present benchmark calculations on the half-filled 1D and (square) 2D Hubbard model, as well as the lightly doped regime in 2D, using cluster mean-field and second-order perturbation theory. Our results indicate that, with sufficiently large clusters or to second-order in perturbation theory, a cluster-based approach can provide an accurate description of the Hubbard model in the considered regimes. Several avenues to improve upon the results presented in this work are discussed.
The derivation of effective macroscopic theories approximating microscopic systems of interacting particles is a major question in non-equilibrium statistical mechanics. In these notes we present an approximation of systems made by many fermions interacting via inverse power law potentials in the mean-field and semiclassical regimes, reviewing the material presented at the 11th summer school "Methods and Models of Kinetic Theory" held in Pesaro in June 2022. More precisely, we focus on weakly interacting fermions whose collective effect can be approximated by an averaged potential in convolution form, and review recent mean-field techniques based on second quantization approaches. As a first step we obtain a reduced description given by the time-dependent Hartree-Fock equation. As a second step we look at longer time scales where a semiclassical description starts to be relevant and approximate the many-body dynamics with the Vlasov equation, which describes the evolution of the effective probability density of particles on the one particle phase space.
The mean-field approximation based on effective interactions or density functionals plays a pivotal role in the description of finite quantum many-body systems that are too large to be treated by ab initio methods. Some examples are strongly interacting medium and heavy mass atomic nuclei and mesoscopic condensed matter systems. In this approach, the linear Schrodinger equation for the exact many-body wave function is mapped onto a non-linear density-dependent one-body potential problem. This approximation, not only provides computationally very simple solutions even for systems with many particles, but due to the non-linearity, it also allows for obtaining solutions that break essential symmetries of the system, often connected with phase transitions. In this way, additional correlations are subsumed in the system. However, the mean-field approach suffers from the drawback that the corresponding wave functions do not have sharp quantum numbers and, therefore, many results cannot be compared directly with experimental data. In this article, we discuss general group-theory techniques to restore the broken symmetries, and provide detailed expressions on the restoration of translational, rotational, spin, isospin, parity and gauge symmetries, where the latter corresponds to the restoration of the particle number. In order to avoid the numerical complexity of exact projection techniques, various approximation methods available in the literature are examined. Applications of the projection methods are presented for simple nuclear models, realistic calculations in relatively small configuration spaces, nuclear energy density functional theory, as well as in other mesoscopic systems. We also discuss applications of projection techniques to quantum statistics in order to treat the averaging over restricted ensembles with fixed quantum numbers. Further, unresolved problems in the application of the symmetry restoration methods to the energy density functional theories are highlighted in the present work.
Siegert's representation (1960) for the grand canonical partition function of a fermion system with two-particle interactions serves as a starting point for a perturbation expansion around stationary points. It is shown that, in general, the latter are given by solutions of the time-independent Hartree equation. Introducing more general random fields, exchange terms are obtained in the stationarity equation. The procedure is extended to relativistic systems. A perturbative expansion for e.g. the ground-state energy of the N-particle relativistic bound-state problem is obtained which allows, contrary to 'Hamiltonian methods', a straightforward application of standard regularisation and renormalisation procedures.