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Semiclassical spin-coherent kinetic equations can be derived from quantum theory with many different approaches (Liouville equation based approaches, nonequilibrium Green's functions techniques, etc.). The collision integrals turn out to be…
We demonstrate in the present study that self-consistent calculations based on the self-energy functional theory (SFT) are possible for the electronic structure of realistic systems in the context of quantum chemistry. We describe the…
We present a methodology to address, from first principles, charge-spin interconversion in two-dimensional materials with spin-orbit coupling. Our study relies on an implementation of density functional theory based quantum transport…
We discuss a generalized self-consistent mean field (MF) treatment, based on the selection of an arbitrary subset of operators for representing the system density matrix, and its application to the problem of entanglement evaluation in…
We generate the perturbative expansion of the single-particle Green's function and related self-energy for a half-filled single-band Hubbard model on a square lattice. We invoke algorithmic Matsubara integration to evaluate single-particle…
The prominence of density functional theory (DFT) in the field of electronic structure computation stems from its ability to usefully balance accuracy and computational effort. At the base of this ability is a functional of the electron…
An approach for particle-hole correlation functions, based on the so-called SCRPA, is developed. This leads to a fully self-consistent RPA-like theory which satisfies the $f$-sum rule and several other theorems. As a first step, a simpler…
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…
We present a rigorous framework that combines single-particle Green's function theory with density functional theory based on a separation of electron-electron interactions into short-range and long-range components. Short-range…
Recent years have seen the development of two types of non-local extensions to the single-site dynamical mean field theory. On one hand, cluster approximations, such as the dynamical cluster approximation, recover short-range…
First principles approaches have been successful in solving many-body Hamiltonians for real materials to an extent when correlations are weak or moderate. As the electronic correlations become stronger often embedding methods based on first…
We have measured the effective mass, m, and Lande g-factor in very dilute two-dimensional electron systems in silicon. Two independent methods have been used: (i) measurements of the magnetic field required to fully polarize the electrons'…
We demonstrate that spin-charge separation can occur in two dimensions and note its confluence with superconductivity, topology, gauge theory, and fault-tolerant quantum computation. We construct a microscopic Ising-like model and, at a…
The stability of the nonmodulated martensitic phase, the austenitic Fermi surface and the phonon dispersion relations for ferromagnetic Ni$_2$MnGa are studied using density functional theory. Exchange-correlation effects are considered with…
We use spin-density functional theory to obtain novel expressions for the charge and spin local-field factors of an electron gas in terms of its electron-pair structure factors. These expressions (i) satisfy the compressibility and spin…
We review the role of self-consistency in density functional theory. We apply a recent analysis to both Kohn-Sham and orbital-free DFT, as well as to Partition-DFT, which generalizes all aspects of standard DFT. In each case, the analysis…
We present an explicitly correlated formalism for the second-order single-particle Green's function method (GF2-F12) that does not assume the popular diagonal approximation, and describes the energy dependence of the explicitly correlated…
We investigate static correlation and delocalization errors in the self-consistent GW and random-phase approximation (RPA) by studying molecular dissociation of the H_2 and LiH molecules. Although both approximations contain topologically…
The dual fermion (DF) method allows for calculating corrections due to non-local correlations relative to an effective impurity model. Choosing the impurity as that of a dynamical mean field theory (DMFT) solution at self-consistency is…
Minimizing loss functions is central to machine-learning training. Although first-order methods dominate practical applications, higher-order techniques such as Newton's method can deliver greater accuracy and faster convergence, yet are…