In this chapter, we discuss how low-energy models can be derived from first-principle calculations. The main quantity to be determined is the effective Coulomb interaction between the electrons in the low-energy subspace, the so-called Hubbard U. We begin by giving a brief historical introduction to different ways to determine U. However, the main focus in the chapter lies on the constrained random-phase approximation (cRPA), which is a method to compute U based on the concept of partial screening. At the end of the chapter, we put the cRPA in a broader perspective by introducing the multi-tier approach, which is a general approach for downfolding that naturally encompasses the cRPA in the first step.
We check the accuracy of the constrained random phase approximation (cRPA) downfolding scheme by considering one-dimensional two- and three-orbital Hubbard models with a target band at the Fermi level and one or two screening bands away from the Fermi level. Using numerically exact quantum Monte Carlo simulations of the full and downfolded model, we demonstrate that depending on filling, the effective interaction in the low-energy theory is either barely screened or antiscreened, in contrast to the cRPA prediction. This observation is explained by a functional renormalization group analysis, which shows that the cRPA contribution to the screening is to a large extent canceled by other diagrams in the direct particle-hole channel. We comment on the implications of this finding for the ab initio estimation of interaction parameters in low-energy descriptions of solids.
In a previous work [Phys. Rev. B 77, 085122 (2008)], a procedure for constructing low-energy models of electrons in solids was proposed. The procedure starts with dividing the Hilbert space into two subspaces: the low-energy part (``
d space'') and the rest of the space (``
r space''). The low-energy model is constructed for the
d space by eliminating the degrees of freedom of the
r space. The thus derived model contains the strength of electron correlation expressed by a partially screened Coulomb interaction, calculated in the constrained random-phase approximation (cRPA), where screening channels within the
d space,
Pd, are subtracted. One conceptual problem of this established downfolding method is that for entangled bands it is not clear how to cut out the
d space and how to distinguish
Pd from the total polarization. Here, we propose a simple procedure to overcome this difficulty. The
d space is defined to be an isolated set of bands generated from a set of maximally localized Wannier basis, which consequently defines
Pd. The
r subspace is constructed as the complementary space orthogonal to the
d subspace, resulting in two sets of completely disentangled bands. Using these disentangled bands, the effective parameters of the
d space are uniquely determined by the cRPA method. The method is successfully applied to
3d transition metals.
Abstract Model Hamiltonians are regularly derived from first principles to describe correlated matter. However, the standard methods for this contain a number of largely unexplored approximations. For a strongly correlated impurity model system, here we carefully compare a standard downfolding technique with the best possible ground-truth estimates for charge-neutral excited-state energies and wave functions using state-of-the-art first-principles many-body wave function approaches. To this end, we use the vanadocene molecule and analyze all downfolding aspects, including the Hamiltonian form, target basis, double-counting correction, and Coulomb interaction screening models. We find that the choice of target-space basis functions emerges as a key factor for the quality of the downfolded results, while orbital-dependent double-counting corrections diminish the quality. Background screening of the Coulomb interaction matrix elements primarily affects crystal-field excitations. Our benchmark uncovers the relative importance of each downfolding step and offers insights into the potential accuracy of minimal downfolded model Hamiltonians.
In correlated electron materials, the application of many-body techniques for the study of interaction effects or unconventional superconductivity often requires the formulation of an effective low-energy model that contains only the relevant bands near the Fermi level. However, the bands away from the Fermi level are known to renormalize the low-energy interactions substantially. Here we compare different schemes to derive low-energy effective theories for interacting electrons in solids. The frequently used constrained random phase approximation (cRPA) is identified as a particular resummation of higher-order interaction terms that includes important virtual corrections. We then propose an adapted functional renormalization group scheme that includes the cPRA, but also allows one to go beyond the cRPA approximation. We study a simple two-band model in order to explore the differences between the approximations.
Starting from the full many-body Hamiltonian of interacting electrons the effective self-energy acting on electrons residing in a subspace of the full Hilbert space is derived. This subspace may correspond to, for example, partially filled narrow bands, which often characterize strongly correlated materials. The formalism delivers naturally the frequency-dependent effective interaction (the Hubbard U) and provides a general framework for constructing theoretical models based on the Green's function language. It also furnishes a general scheme for first-principles calculations of complex systems in which the main correlation effects are concentrated on a small subspace of the full Hilbert space.
The purpose of this opening chapter is threefold: to introduce the Hubbard model, to discuss its origin and significance and to give a brief summary of its history. Rather than beginning with more general and historical considerations we will start with a concrete albeit somewhat technical discussion of how the Hubbard model arises as an effective description of electronic degrees of freedom in solids. On the origin of the Hubbard model The Hubbard model is named after John Hubbard, who in a series of influential articles [201–206] introduced the Hamiltonian in order to model electronic correlations in narrow energy bands and proposed a number of approximate treatments of the associated many-body problem. Our following discussion of how the Hubbard Hamiltonian arises in an approximate description of interacting electrons in a solid loosely parallels Hubbard's original work. We will assume that the reader is familiar with the basic concepts of solid state theory (see e.g. [25, 509]) and with the formalism of second quantization (e.g. [283]). For further reading we refer to the original literature [188, 201, 233] and to the monographs [27, 158, 498]. A solid consists of ions and electrons condensed in a three-dimensional crystalline structure. Since the ions are much heavier than the electrons, it is often a good phenomenological starting point for the exploration of the electronic properties of solids to think of the ions as forming a static lattice.