Related papers: The Gutzwiller Density Functional Theory
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
We apply the recently introduced Hubbard model approach to quantitatively describe the experimental charge stability diagram and tunnel coupling of silicon double quantum dot systems. The results calculated from both the generalized Hubbard…
We implement the Gutzwiller wave function for attractive SU(3) fermion systems on a quantum computer using a quantum-classical hybrid scheme based on the discrete Hubbard-Stratonovich transformation. In this approach, the nonunitary…
We reexamine the recently introduced basis-set correction theory based on density-functional theory consisting in correcting the basis-set incompleteness error of wave-function methods using a density functional. We use a one-dimensional…
We present a class of Lie algebraic similarity transformations generated by exponentials of two-body on-site hermitian operators whose Hausdorff series can be summed exactly without truncation. The correlators are defined over the entire…
We investigate the applicability of the two existing versions of a time-dependent Gutzwiller approximation (TDGA) beyond the frequently used limit of infinite spatial dimensions. To this end, we study the two-particle response functions of…
We consider strongly correlated limit of variants of the Hubbard model (HM) in which on parts of the system it is energetically favourable to project out doublons from the low energy Hilbert space while on other sites of the system it is…
A series of Cerium based heavy fermion materials is studied using a combination of local density functional theory and many-body Gutzwiller approximation. Computed orbial dependent electronic mass enhancements parameters are compared with…
Hubbard-corrected density functional theory, denoted by DFT+U method, was developed to enable correct prediction of insulating properties for strongly-correlated electron systems. UO$_2$ is an example having O-$2p$, U-$6d$, and U-$5f$…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
The ab initio computational method known as Hubbard-corrected density functional theory (DFT+$U$) captures well ground electronic structures of a set of solids that are poorly described by standard DFT alone. Since lattice dynamical…
Density functional perturbation theory is a well-established method to study responses of molecules and solids, especially responses to atomic displacements or to different perturbing fields (electric, magnetic). Like for density functional…
The main flaw of the well-known Brinkman-Rice description, obtained through the Gutzwiller approximation, of the paramagnetic Mott transition in the Hubbard model is in neglecting high-energy virtual processes that generate for instance the…
We develop a computational workflow for high-throughput Wannierization of density functional theory (DFT) based electronic band structure calculations. We apply this workflow to 1771 materials, and we create a database with the resulting…
We extend the periodic Anderson model by switching on a Hubbard $U_d$ for the conduction electrons. The nearly integral valent (Kondo) limit of the Anderson--Hubbard model is studied with the Gutzwiller variational method. The new formula…
The ionic Hubbard model is investigated at half filling at zero temperature. We apply the cellular dynamical mean-field theory to the one-dimensional ionic Hubbard model to compute local quantities such as double occupancy and staggered…
A recently developed viewpoint on the fundamentals of density-functional theory for finite interacting spin-lattice systems that centers around the notion of degeneracy regions is presented. It allows for an entirely geometrical description…
We study a model of multiple-field DBI inflation leading to mixed form of primordial non-Gaussianity, including equilateral and local bispectrum shapes. We present a general formalism based on the Hamilton-Jacobi approach, allowing us to go…
A new variational method for studying the equilibrium states of an interacting particles system has been proposed. The statistical description of the system is realized by means of a density matrix. This method is used for description of…
Based on fundamental measure theory, a Helmholtz free energy density functional for three-component mixtures of hard spheres with general, non-additive interaction distances is constructed. The functional constitutes a generalization of the…