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We propose a general variational fermionic many-body wavefunction that generates an effective Hamiltonian in a quadratic form, which can then be exactly solved. The theory can be constructed within the density functional theory framework, and a self-consistent scheme is proposed for solving the exact density functional theory. We apply the theory to structurally-disordered systems, symmetric and asymmetric Hubbard dimers, and the corresponding lattice models. The single fermion excitation spectra show a persistent gap due to the fermionic-entanglement-induced pairing condensate. For disordered systems, the density of states at the edge of the gap diverges in the thermodynamic limit, suggesting a topologically ordered phase. A sharp resonance is predicted as the gap is not dependent on the temperature of the system. For the symmetric Hubbard model, the gap for both half-filling and doped case suggests that the quantum phase transition between the antiferromagnetic and superconducting phases is continuous.
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Using a separable many-body variational wavefunction, we formulate a self-consistent effective Hamiltonian theory for fermionic many-body system. The theory is applied to the two-dimensional Hubbard model as an example to demonstrate its capability and computational effectiveness. Most remarkably for the Hubbard model in 2-d, a highly unconventional quadruple-fermion non-Cooper-pair order parameter is discovered.
We propose a hybrid approach which employs the dynamical mean-field theory (DMFT) self-energy for the correlated, typically rather localized orbitals and a conventional density functional theory (DFT) exchange-correlation potential for the less correlated, less localized orbitals. We implement this self-energy (plus charge density) self-consistent DFT+DMFT scheme in a basis of maximally localized Wannier orbitals using Wien2K, wien2wannier, and the DMFT impurity solver w2dynamics. As a testbed material we apply the method to SrVO$_3$ and report a significant improvement as compared to previous $d$+$p$ calculations. In particular the position of the oxygen $p$ bands is reproduced correctly, which has been a persistent hassle with unwelcome consequences for the $d$-$p$ hybridization and correlation strength. Taking the (linearized) DMFT self-energy also in the Kohn-Sham equation renders the so-called double-counting problem obsolete.
We exploit the parquet formalism to derive exact flow equations for the two-particle-reducible four-point vertices, the self-energy, and typical response functions, circumventing the reliance on higher-point vertices. This includes a concise, algebraic derivation of the multiloop flow equations, which have previously been obtained by diagrammatic considerations. Integrating the multiloop flow for a given input of the totally irreducible vertex is equivalent to solving the parquet equations with that input. Hence, one can tune systems from solvable limits to complicated situations by variation of one-particle parameters, staying at the fully self-consistent solution of the parquet equations throughout the flow. Furthermore, we use the resulting differential form of the Schwinger-Dyson equation for the self-energy to demonstrate one-particle conservation of the parquet approximation and to construct a conserving two-particle vertex via functional differentiation of the parquet self-energy. Our analysis gives a unified picture of the various many-body relations and exact renormalization group equations.
Quantum embedding approaches involve the self-consistent optimization of a local fragment of a strongly correlated system, entangled with the wider environment. The `energy-weighted density matrix embedding theory (EwDMET) was established recently as a way to systematically control the resolution of the fragment-environment coupling, and allow for true quantum fluctuations over this boundary to be self-consistently optimized within a fully static framework. In this work, we reformulate the algorithm to ensure that EwDMET can be considered equivalent to an optimal and rigorous truncation of the self-consistent dynamics of dynamical mean-field theory (DMFT). A practical limitation of these quantum embedding approaches is often a numerical fitting of a self-consistent object defining the quantum effects. However, we show here that in this formulation, all numerical fitting steps can be entirely circumvented, via an effective Dyson equation in the space of truncated dynamics. This provides a robust and analytic self-consistency for the method, and an ability to systematically and rigorously converge to DMFT from a static, wave function perspective. We demonstrate that this improved approach can solve the correlated dynamics and phase transitions of the Bethe lattice Hubbard model in infinite dimensions, as well as one- and two-dimensional Hubbard models where we clearly show the benefits of this rapidly convergent basis for correlation-driven fluctuations. This systematically truncated description of the effective dynamics of the problem also allows access to quantities such as Fermi liquid parameters and renormalized dynamics, and demonstrates a numerically efficient, systematic convergence to the zero-temperature dynamical mean-field theory limit.
A phenomenological description for the dynamical spin susceptibility $chi({bf q},omega;T)$ observed in inelastic neutron scattering measurements on powder samples of LiV$_2$O$_4$ is developed in terms of the parametrized self-consistent renormalization (SCR) theory of spin fluctuations. Compatible with previous studies at $Tto 0$, a peculiar distribution in ${bf q}$-space of strongly enhanced and slow spin fluctuations at $q sim Q_c simeq$ 0.6 $AA^{-1}$ in LiV$_2$O$_4$ is involved to derive the mode-mode coupling term entering the basic equation of the SCR theory. The equation is solved self-consistently with the parameter values found from a fit of theoretical results to experimental data. For low temperatures, $T lesssim 30$K, where the SCR theory is more reliable, the observed temperature variations of the static spin susceptibility $chi(Q_c;T)$ and the relaxation rate $Gamma_Q(T)$ at $qsim Q_c$ are well reproduced by those suggested by the theory. For $Tgtrsim 30$K, the present SCR is capable in predicting only main trends in $T$-dependences of $chi(Q_c;T)$ and $Gamma_Q(T)$. The discussion is focused on a marked evolution (from $q sim Q_c$ at $Tto 0$ towards low $q$ values at higher temperatures) of the dominant low-$omega$ integrated neutron scattering intensity $I(q; T)$.
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