相关论文: From energy-density functionals to mean field pote…
We present a variational formulation of Time-Dependent Density Functional Theory similar to the constrained-search variational formulation of ground-state density-function theory. The formulation is applied to justify the time-dependent…
We present and test a new approximation for the exchange-correlation (xc) energy of Kohn-Sham density functional theory. It combines exact exchange with a compatible non-local correlation functional. The functional is by construction free…
We give a brief review on the development of phenomenological NN interactions and the corresponding quantification of statistical uncertainties. We look into the uncertainty of effective interactions broadly used in mean field calculations…
A systematic strategy for the calculation of density functionals (DFs) consists in coding informations about the density and the energy into polynomials of the degrees of freedom of wave functions. DFs and Kohn-Sham potentials (KSPs) are…
In modeling low-dimensional electronic nanostructures, the evaluation of the electron-electron interaction is a challenging task. Here we present an accurate and practical density-functional approach to the two-dimensional many-electron…
We present an extension of reverse engineered Kohn-Sham potentials from a density matrix renormalization group calculation towards the construction of a density functional theory functional via deep learning. Instead of applying machine…
A thesis providing a pedagogical introduction to the problem of achieving self-consistency in density functional theory. Contained is an introduction to the framework of Kohn-Sham density functional theory, leading then to the…
We explore the use of mean field models to approximate microscopic nuclear equations of state derived from chiral effective field theory across the densities and temperatures relevant for simu- lating astrophysical phenomena such as…
A uniform derivation is presented of the self-consistent field equations in a finite basis set. Both restricted and unrestricted Hartree-Fock (HF) theory as well as various density functional (DF) approximations are considered. The unitary…
A Kohn-Sham (KS) inversion determines a KS potential and orbitals corresponding to a given electron density, a procedure that has applications in developing and evaluating functionals used in density functional theory. Despite the utility…
We propose a new generalised Kohn-Sham or constrained hybrid method, where the exchange potential is the (equally weighted) average of the nonlocal Fock exchange term and the self-interaction-corrected exchange potential, as obtained from…
We introduce a spectral density functional theory which can be used to compute energetics and spectra of real strongly--correlated materials using methods, algorithms and computer programs of the electronic structure theory of solids. The…
This note describes five subjects of some interest for the density functional theory in nuclear physics. These are, respectively, i) the need for concave functionals, ii) the nature of the Kohn-Sham potential for the radial density theory,…
This chapter presents the development of a density functional theory (DFT)-based method for accurate, reliable treatment of various resonances in atoms. Many of these are known to be notorious for their strong correlation, proximity to more…
We derive expressions for the expectation values of the local energy and the local power transferred by an external electrical field to a many-particle system of interacting spinless electrons. In analogy with the definition of the (local)…
We analyze the inverse problem of Density Functional Theory using a regularized variational method. First, we show that given $k$ and a target density $\rho$, there exist potentials having $k^{\text{th}}$ bound mixed states which densities…
Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. An efficient algorithm for the…
The construction of a better exchange-correlation potential in time-dependent density functional theory (TDDFT) can improve the accuracy of TDDFT calculations and provide more accurate predictions of the properties of many-electron systems.…
We construct a stationary density functional for the partition function from a chosen set of one (boson) line irreducible Feynman diagrams. The construction does not proceed by the inversion of a Legendre transform. It is formulated for…
Density functional theory is currently the most widely applied method in electronic structure theory. The Kohn-Sham method, based on a fictitious system of non-interacting particles, is the work horse of the theory. The particular form of…