相关论文: Spectral Density Functionals for Electronic Struct…
A new approach for calculating spectral density functions of strongly correlated electron systems is proposed within the exact diagonalization method of dynamical mean-field theory (DMFT). This approach is based on the analytic continuation…
Electronic structure calculations for solids based on many-electron wavefunctions have been hampered by the argument that for large electron numbers wavefunctions are not a legitimate scientific concept, because they face an exponential…
The electron and photon structure functions are compared. Advantages of the electron structure function are demonstrated. At very high momenta probabilistic (partonic) interpretation can be preserved despite strong $\gamma$-$Z$…
Wavefunctions for large electron numbers suffer from an exponential growth of the Hilbert space which is required for their description. In fact, as pointed out by W. Kohn, for electron numbers $N > N_0$ where $N_0 \approx 10^3$ they become…
We propose a new method for calculating total energies of systems of interacting electrons, which requires little more computational resources than standard density-functional theories. The total energy is calculated within the framework of…
In this paper, we propose an efficient implementation of combining Dynamical Mean field theory (DMFT) with electronic structure calculation based on the local density approximation (LDA). The pseudo-potential-plane-wave method is used in…
Machine learning has now become an integral part of research and innovation. The field of machine learning density functional theory has continuously expanded over the years while making several noticeable advances. We briefly discuss the…
An exchange correlation energy functional involving fractional power of the one-body reduced density matrix [Phys. Rev. B {\bf 78}, 201103 (2008)] is applied to finite systems and to the homogeneous electron gas. The performance of the…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…
Density functional calculations can fail for want of an accurate exchange-correlation approximation. The energy can instead be extracted from a sequence of density functional calculations of conditional probabilities (CP-DFT). Simple CP…
We present a general multi-component density functional theory in which electrons and nuclei are treated completely quantum mechanically, without the use of a Born-Oppenheimer approximation. The two fundamental quantities in terms of which…
The collinear QCD structure of the electron is studied within the Standard Model. The electron structure function is defined and calculated in leading logarithmic approximation. It shows important contribution from the interference of the…
We analyze the fluctuations of an electronic thermal current across an idealized molecular junction. The focus here will be on the spectral features of the resulting heat fluctuations. By use of the Green functionmethod we derive an…
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…
Electrons in zero external magnetic field can be studied with density functional theory (DFT) or with spin-DFT (SDFT). The latter is normally used for open shell systems because its approximations appear to model better the exchange and…
Self-consistent calculations of the energy-loss spectra of charged particles moving near a plane-bounded free electron gas are reported. Energy-loss probabilities are obtained, within linear-response theory, from the knowledge of the…
We describe procedures to obtain the electronic structure of disordered systems using either tight binding like models or quite directly from ab inito density functional band structure calculations. The band structure is calculated using…
The LSDA+U approach to density functional theory is carefully reanalyzed. Its possible link to single-particle Green's function theory is occasionally discussed. A simple and elegant derivation of the important sum rules for the on-site…
We study the electron-energy loss spectra of strongly correlated electronic systems doped away from half-filling using dynamical mean-field theory ($d=\infty$). The formalism can be used to study the loss spectra in the optical (${\bf…