Related papers: Self-consistent dynamical Hubbard functional for c…
The self-consistent charge density functional tight-binding (DFTB) theory is a useful tool for realizing the electronic structures of large molecular complex systems. In this study, we analyze the electronic structure of C61, formed by…
There is extensive current interest about electronic topology in correlated settings. In strongly correlated systems, contours of Green's function zeros may develop in frequency-momentum space, and their role in correlated topology has…
Microscopic calculations of the electromagnetic response of medium-mass nuclei are now feasible thanks to the availability of realistic nuclear interactions with accurate saturation and spectroscopic properties, and the development of…
The one-particle Green function of a many-electron system is traditionally formulated within the self-energy picture. A different formalism was recently proposed, in which the self-energy is replaced by a dynamical exchange-correlation…
Accurately modeling compounds with partially filled $d$ and $f$ shells remains a hard challenge for density-functional theory, due to large self-interaction errors stemming from local or semi-local exchange-correlation functionals. Hubbard…
A new iterative solver is proposed to efficiently calculate the ground state electronic structure in Density Functional Theory calculations. This algorithm is particularly useful for simulating physical systems considered difficult to…
The equilibrium state of a system consisting of a large number of strongly interacting electrons can be characterized by its density operator. This gives a direct access to the ground-state energy or, at finite temperatures, to the free…
We consider the thermodynamic consistency of the charge response function in the (extended) Hubbard model. In DMFT, thermodynamic consistency is preserved. We prove that the static, homogeneous DMFT susceptibility is consistent as long as…
We present an original strategy for the calculation of direct and inverse photo-emission spectra from first principles. The main goal is to go beyond the standard Green's function approaches, such as the $GW$ method, in order to find a good…
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…
The method of many-body Green's functions is developed for arbitrary systems of electrons and nuclei starting from the full (beyond Born-Oppenheimer) Hamiltonian of Coulomb interactions and kinetic energies. The theory presented here…
We present a simple implementation of the dynamical mean-field theory approach to the electronic structure of strongly correlated materials. This implementation achieves full self-consistency over the charge density, taking into account…
A consistent microscopic theory of superconductivity for strongly correlated electronic systems is presented. The Dyson equation for the normal and anomalous Green functions for the projected (Hubbard) electronic operators is derived. To…
Multidimensional spectroscopy unveils the interplay of nuclear and electronic dynamics, which characterizes the ultrafast dynamics of various molecular and solid-state systems. In a class of models widely used for the simulation of such…
We present a formulation and implementation of the DFT+\textit{U} method within the framework of linear combination of numerical atomic orbitals (NAO). Our implementation not only enables single-point total energy and electronic-structure…
Transition-metal centers are the active sites for many biological and inorganic chemical reactions. Notwithstanding this central importance, density-functional theory calculations based on generalized-gradient approximations often fail to…
Density matrix embedding theory (DMET) [Phys. Rev. Lett., 109, 186404 (2012)], introduced a new approach to quantum cluster embedding methods, whereby the mapping of strongly correlated bulk problems to an impurity with finite set of bath…
In the density-functional studies of materials with localized electronic states, the local/semilocal exchange-correlation functionals are often either combined with a Hubbard parameter $U$ as in the LDA+$U$ method or mixed with a fraction…
An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…
The consequences of dynamical screening of Coulomb interaction among correlated electrons in realistic materials have not been widely considered before. In this letter we try to incorporate a frequency dependent Coulomb interaction into the…