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Register a new userReduced density matrix functional theory at finite temperature. II. Application to the electron gas: Exchange only
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Using the newly introduced theory of finite-temperature reduced density matrix functional theory, we apply the first-order approximation to the homogeneous electron gas. We consider both collinear spin states as well as symmetry broken states describing planar spin spirals and investigate the magnetic phase diagram as well as the temperature-dependence of the single particle spectra.
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Based on our derivation of finite temperature reduced density matrix functional theory and the discussion of the performance of its first-order functional this work presents several different correlation-energy functionals and applies them to the homogeneous electron gas. The zero temperature limits of the correlation-energy and the momentum distributions are investigated and the magnetic phase diagrams in collinear spin configuration are discussed.
We present an ab-initio approach for grand canonical ensembles in thermal equilibrium with local or nonlocal external potentials based on the one-reduced density matrix. We show that equilibrium properties of a grand canonical ensemble are determined uniquely by the eq-1RDM and establish a variational principle for the grand potential with respect to its one-reduced density matrix. We further prove the existence of a Kohn-Sham system capable of reproducing the one-reduced density matrix of an interacting system at finite temperature. Utilizing this Kohn-Sham system as an unperturbed system, we deduce a many-body approach to iteratively construct approximations to the correlation contribution of the grand potential.
In this work we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the calculation of total energies, occupation numbers, removal/addition energies, and spectral functions. We use the exactly solvable Hubbard molecule at 1/4 and 1/2 filling as test systems. This allows us to analyze the underlying physics and to elucidate the origin of the observed trends. For comparison we also report the results of the $GW$ approximation, where the self-energy functional is approximated, but no further hypothesis are made concerning the approximations of the observables. In particular we focus on the atomic limit, where the two sites of the molecule are pulled apart and electrons localize on either site with equal probability, unless a small perturbation is present: this is the regime of strong electron correlation. In this limit, using the Hubbard molecule at 1/2 filling with or without a spin-symmetry-broken ground state, allows us to explore how degeneracies and spin-symmetry breaking are treated in RDMFT. We find that, within the used approximations, neither in RDMFT nor in $GW$ the signature of strong correlation are present in the spin-singlet ground state, whereas both give the exact result for the spin-symmetry broken case. Moreover we show how the spectroscopic properties change from one spin structure to the other. Our findings can be generalized to other situations, which allows us to make connections to real materials and experiment.
Based on recent progress on fermionic exchange symmetry we propose a way to develop new functionals for reduced density matrix functional theory. For some settings with an odd number of electrons, by assuming saturation of the inequalities stemming from the generalized Pauli principle, the many-body wave-function can be written explicitly in terms of the natural occupation numbers and natural orbitals. This leads to an expression for the two-particle density matrix and therefore for the correlation energy functional. This functional was then tested for a three-electron Hubbard model where it showed excellent performance both in the weak and strong correlation regimes.
We present an textit{ab initio} theory for superconductors, based on a unique mapping between the statistical density operator at equilibrium, on the one hand, and the corresponding one-body reduced density matrix $gamma$ and the anomalous density $chi$, on the other. This new formalism for superconductivity yields the existence of a universal functional $mathfrak{F}_beta[gamma,chi]$ for the superconductor ground state, whose unique properties we derive. We then prove the existence of a Kohn-Sham system at finite temperature and derive the corresponding Bogoliubov-de Gennes-like single particle equations. By adapting the decoupling approximation from density functional theory for superconductors we bring these equations into a computationally feasible form. Finally, we use the existence of the Kohn-Sham system to extend the Sham-Schluter connection and derive a first exchange-correlation functional for our theory. This reduced density matrix functional theory for superconductors has the potential of overcoming some of the shortcomings and fundamental limitations of density functional theory of superconductivity.
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