相关论文: Spectral Density Functionals for Electronic Struct…

We introduce an orbital free electron density functional approximation based on alchemical perturbation theory. Given convergent perturbations of a suitable reference system, the accuracy of popular self-consistent Kohn-Sham density…

In practical implementations of density-functional theory, the only term where an orbital description is needed is the kinetic one. Even this term in principle depends on the density only, but its explicit form is unknown. We provide a…

Accurate charge densities are essential for reliable electronic structure calculations because they significantly impact predictions of various chemical properties and in particular, according to the Hellmann-Feynman theorem, atomic forces.…

We present a spectral scheme for atomic structure calculations in pseudopotential Kohn-Sham density functional theory. In particular, after applying an exponential transformation of the radial coordinates, we employ global polynomial…

Electronic structure calculations are routinely carried out within the framework of density-functional theory, often with great success. For electrons in reduced dimensions, however, there is still a need for better approximations to the…

The relationship between the spectral density and free energy of a spin system is considered. The analytical expressions allowing for the calculation of the spectral density for solvable models are determined. A linear Ising model is taken…

An exchange energy functional is proposed and tested for obtaining a class of excited-state energies using density functional formalism. The functional is the excited-state counterpart of the local-density approximation functional for the…

In the exact Kohn-Sham density-functional theory (DFT), the total energy versus the number of electrons is a series of linear segments between integer points. However, commonly used approximate density functionals produce total energies…

We present an efficient \textit{ab initio} method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to…

For an exact quantitative description of spectral properties in the theory of synchrotron radiation, the concept of effective spectral width is introduced. In the classical theory, numeric calculations of effective spectral width (using an…

One of the most powerful strategies to address properties of real many-body systems is to incorporate data obtained for models, for example, to use data of the homogeneous electron gas in order to build the Local Density Approximation for…

In a recent paper [Phys. Rev. B 90, 115134 (2014)] we put forward a diagrammatic expansion for the self-energy which guarantees the positivity of the spectral function. In this work we extend the theory to the density response function. We…

The calculation of electronic properties of materials is an important task of solid state theory, albeit particularly difficult if electronic correlations are strong, for example in transition metals, their oxides and in f-electron systems.…

By introducing a phase field and solving the eigen-functional equation of particles, we obtain the exact expressions of the ground state energy as a functional of the particle density for interacting electron/boson systems, and a…

The interaction between electronic and nuclear spins in the presence of external magnetic fields can be described by a spin Hamiltonian, with parameters obtained from first principles, electronic structure calculations. We describe an…

We present a novel nuclear energy density functional method to calculate spectroscopic properties of atomic nuclei. Intrinsic nuclear quadrupole deformations and rotational frequencies are considered simultaneously as the degrees of freedom…

We present a brief review of the classical density functional theory of atomic and molecular fluids. We focus on the application of the theory to the determination of the solvation properties of arbitrary molecular solutes in arbitrary…

We construct the complementary short-range correlation relativistic local-density-approximation functional to be used in relativistic range-separated density-functional theory based on a Dirac-Coulomb Hamiltonian in the no-pair…

Accurate modeling of the electronic structure of warm dense matter is a challenging problem whose solution would allow a better understanding of material properties like equation of state, opacity, and conductivity, with resulting…

A curious behavior of electron correlation energy is explored. Namely, the correlation energy is the energy that tends to drive the system toward that of the uniform electron gas. As such, the energy assumes its maximum value when a…