Related papers: Continuum states from time-dependent density funct…
Analytical equations were found for interdigitated electrodes, which considered reversible electrode reactions and pure diffusion within confined spaces. A conformal transformation, obtained by the use of Jacobian elliptic functions, was…
The non-relativistic interacting electron gas in an external field of positively charged massive cores is dealt with in the scheme of second quantization. Ladder operators that change between stationary states of contiguous energy…
Density-functional theory is used to study the electronic structure of quantum dots in a magnetic field. New series of magic numbers are found for the total angular momentum of electrons. The empirical formula for the plateau width is…
The effective field theory approach to high temperature field theory can be used to study the phase transition in theories with spontaneously broken symmetry. I construct a sequence of two effective three--dimensional field theories which…
The correspondence between the steady state theory of current transfer and scattering theory in a system of coupled tight-binding models of 1-dimensional wires is explored. For weak interwire coupling both calculations give nearly identical…
Another way to evaluate the spectral-correlation properties of thermal fields of solids is suggested. Such a method takes into account detailed structure of the interface transition layer separating one bulk region from those of the vacuum…
Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor-acceptor systems and engineered band-gap materials. This promise is contingent upon the…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
Multipole moments are the first order responses of the energy to spatial derivatives of the electric field strength. The quality of density functional theory (DFT) prediction of molecular multipole moments thus characterizes errors in…
A general nonperturbative theory of the low-energy electron propagator is developed and used to calculate the single-particle density of states in a variety of systems. This method involves the decoupling of the electron-electron…
We calculate the `exact' potential corresponding to a one-dimensional interacting system of two electrons with a specific, tailored density. We use one-dimensional density-functional theory with a local-density approximation (LDA) on the…
Density functional theory (DFT) is shown to provide a novel conceptual and computational framework for entanglement in interacting many-body quantum systems. DFT can, in particular, shed light on the intriguing relationship between quantum…
We present a first principles strategy for developing state-specific density functional approximations for excited states. We first clarify why approaches based on conventional ground state approximations miss density-driven correlations,…
Stochastic density functional theory is applied to analyze the conductivity of strong two species electrolytes at arbitrary field strengths. The corresponding stochastic equations for the density of the electrolyte species are solved by…
The energy spectrum of two short-range interacting particles in a harmonic potential trap has previously been related to free-space scattering phase shifts. But the existing formula for this purpose is exact only in the limit of an…
Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…
Recurrent representations for an electron transmission and reflection amplitudes for a one-dimensional chain are obtained. The linear differential equations for scattering amplitudes of an arbitrary potential are found.
Interdependencies between experimental spectra, representing line or plane projections of electronic densities, are derived from their consistency and symmetry conditions. Some additional relations for plane projections are obtained by…
Forty-five years after the point de d\'epart [1] of density functional theory, its applications in chemistry and the study of electronic structures keep steadily growing. However, the precise form of the energy functional in terms of the…
The non-linear response of infinite periodic solids to homogenous electric fields and collective atomic displacements is discussed in the framework of density functional perturbation theory. The approach is based on the 2n + 1 theorem…