Related papers: Algebraic Density Functionals
We present an accurate and efficient formulation for the calculation of phonons in real-space Kohn-Sham density functional theory. Specifically, employing a local exchange-correlation functional, norm-conserving pseudopotential in the…
We introduce a general, variational scheme applied to Kohn-Sham density functional theory that allows for partitioning of the ground-state density matrix into distinct spectral domains, each of which spanned by an independent diagonal…
Signal processing techniques will lean on blind methods in the near future, where no redundant, resource allocating information will be transmitted through the channel. To achieve a proper decision, however, it is essential to know at least…
Distribution functions (DFs) for dynamically warm thin stellar disks residing in arbitrary axisymmetric potentials are presented which approximately reproduce pre-described surface-density and velocity-dispersion profiles. The functional…
In a recent Letter, Baer et al. present a stochastic method for Kohn-Sham density functional theory calculations. Their convergence criterion is the self-averaging total energy per electron, which requires a number of statistical samples…
Time-dependent (current) density functional theory for many-electron systems strongly coupled to quantized electromagnetic modes of a microcavity is proposed. It is shown that the electron-photon wave function is a unique functional of the…
Quantum dots with conduction electrons or holes originating from several bands are considered. We assume the particles are confined in a harmonic potential and assume the electrons (or holes) belonging to different bands to be different…
We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…
The energy density method is generalized to include spin polarization with the full formalism derived based on spin-density functional theory, which aims at decomposing the total energy into well-defined atomic energies. The method involves…
We present a substantial extension of our constraint-based approach for development of orbital-free (OF) kinetic-energy (KE) density functionals intended for the calculation of quantum-mechanical forces in multi-scale molecular dynamics…
Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT, both the ground-state density is optimized variationally to…
Orbital-free Density Functional Theory (OF-DFT) has been used when studying atoms, molecules and solids. In nuclear physics, there has been basically no application of OF-DFT so far, as the Density Functional Theory (DFT) has been widely…
This chapter presents controlled approximations of Kohn-Sham density functional theory (DFT) that enable very large scale simulations. The work is motivated by the study of defects in crystalline solids, though the ideas can be used in…
We present a simple formalism for the calculation of the derivatives of the electronic density matrix at any order, within density functional theory. Our approach, contrary to previous ones, is not based on the perturbative expansion of the…
By introducing the self-energy density functionals for the dissipative interactions between the reduced system and its environment, we develop a time-dependent density-functional theory formalism based on an equation of motion for the…
A direct orbital optimization method is presented for density functional calculations of excited electronic states using either a real space grid or a plane wave basis set. The method is variational, provides atomic forces in the excited…
Classical Density Functional Theory (DFT) is a statistical-mechanical framework to analyze fluids, which accounts for nanoscale fluid inhomogeneities and non-local intermolecular interactions. DFT can be applied to a wide range of…
Fromager and Lasorne [Electron. Struct. 6 025002 (2024)] have recently derived an in-principle exact Kohn-Sham density functional theory (KS-DFT) of electrons and nuclei, where the nuclear density and the (so-called conditional) electronic…
As a proof of principle, self-consistent Kohn--Sham calculations are performed with the exact exchange-correlation functional. Finding the exact functional for even one trial density requires solving the interacting Schr\"odinger equation…
Chemical accuracy serves as an important metric for assessing the effectiveness of the numerical method in Kohn--Sham density functional theory. It is found that to achieve chemical accuracy, not only the Kohn--Sham wavefunctions but also…