相关论文: Quasiparticle properties in a density functional f…

The complex nature of electron-electron correlations is made manifest in the very simple but non-trivial problem of two electrons confined within a sphere. The description of highly non-local correlation and self-interaction effects by…

The magnetic extension of the Thomas-Fermi-Weizs\"acker kinetic energy is used within density-functional-theory to numerically obtain the ground state densities and energies of two-dimensional quantum dots. The results are thoroughly…

Developing a reliable kinetic energy density functional within orbital-free density functional theory remains a long-standing challenge, particularly for atomic and molecular systems. A major difficulty lies in the absence of a systematic…

The energy spectrum of nucleons in high-density nuclear matter is investigated in the framework of relativistic meson-nucleon many-body theory, employing the $1/N$ expansion method. The coupling of the nucleon with the particle-hole…

We formulate the calculation of the ground-state wavefunction and energy of a system of strongly correlated electrons in terms of scattering matrices. A hierarchy of approximations is introduced which results in an incremental expansion of…

The electronic energy band spectra of the alkali metal chalcogenides M$_2$A (M: Li, Na, K, Rb; A: O, S, Se, Te) have been evaluated within the projector augmented waves (PAW) approach by means of the ABINIT code. The Kohn-Sham…

We performed first-principles density functional theory (DFT) and GW calculations to investigate electronic structures of bulk and few-layer PdSe2. We obtained the quasiparticle band structure of bulk PdSe2, and the obtained energy gap…

We demonstrate that Daubechies wavelets can be used to construct a minimal set of optimized localized contracted basis functions in which the Kohn-Sham orbitals can be represented with an arbitrarily high, controllable precision. Ground…

We introduce a novel energy functional for ground-state electronic-structure calculations. Its fundamental variables are the natural spin-orbitals of the implied singlet many-body wave function and their joint occupation probabilities. The…

The Energy Density Functional theory is one of the most used methods developed in nuclear structure. It is based on the assumption that the energy of the ground state is a functional only of the density profile. The method is extremely…

We propose a novel scheme to bring reduced density matrix functional theory (RDMFT) into the realm of density functional theory (DFT) that preserves the accurate density functional description at equilibrium, while incorporating accurately…

We investigate the particle and kinetic-energy densities for $N$ non-interacting fermions confined in a local potential. Using Gutzwiller's semi-classical Green function, we describe the oscillating parts of the densities in terms of closed…

Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…

We investigate an extension of excited state mean-field theory in which the energy expression is augmented with density functional components in an effort to include the effects of weak electron correlations. The approach remains…

Motivated by cosmological Hartle-Hawking and microcanonical density matrix prescriptions for the quantum state of the Universe we develop Schwinger-Keldysh in-in formalism for generic nonequilibrium dynamical systems with the initial…

We present a tight-binding based GW approach for the calculation of quasiparticle energy levels in confined systems such as molecules. Key quantities in the GW formalism like the microscopic dielectric function or the screened Coulomb…

The single-particle spectral function for an incompressible fractional quantum Hall state in the presence of a scalar short-ranged attractive impurity potential is calculated via exact diagonalization within the spherical geometry. In…

The low energy physics of interacting quantum systems is typically understood through the identification of the relevant quasiparticles or low energy excitations and their quantum numbers. We present a quantum information framework that…

Dynamical quasiparticle properties are determined from lattice QCD along the line of the Peshier model for the running strong coupling constant in case of three light flavors. By separating time-like and space-like quantities in the number…

The quantum behavior of charge carriers in semiconductor structures is often described in terms of the effective mass Schr\"{o}dinger equation, neglecting the rapid fluctuations of the wave function on the scale of the atomic lattice. For…