相关论文: The Levy-Perdew-Sahni equation for the density: ac…

Equilibrium polyethylene crystal structure, cohesive energy, and elastic constants are calculated by density-functional theory applied with a recently proposed density functional (vdW-DF) for general geometries [Phys. Rev. Lett. 92, 246401…

The solution of the Poisson--Boltzmann equation for counterions confined between two charged plates is known analytically up to a constant, namely, the ion density in the middle of the channel. This quantity is relevant also because it…

We present an efficient perturbative method to obtain both static and dynamic polarizabilities and hyperpolarizabilities of complex electronic systems. This approach is based on the solution of a frequency dependent Sternheimer equation,…

Recent experiments on two-dimensional (2D) electron systems have found a sharp increase in the effective mass of electrons with decreasing electron density. In an effort to understand this behavior we employ the many-body theory to…

We present intensity-resolved above threshold ionization (ATI) spectra of xenon using an intensity scanning and deconvolution technique. Experimental data were obtained with laser pulses of 58 fs and central wavelength of 800 nm from a…

We derive a local approximation for the correlation energy in two-dimensional electronic systems. In the derivation we follow the scheme originally developed by Colle and Salvetti for three dimensions, and consider a Gaussian approximation…

In this paper, we apply the effective potentials in the localization landscape theory (Filoche et al., 2012, Arnold et al., 2016) to study the spectral properties of the incommensurate systems. We uniquely develop a plane wave method for…

The Hohenberg-Kohn theorem and the Kohn-Sham equations, which are at the basis of the Density Functional Theory, are reformulated in terms of a particular many-body density, which is translational invariant and therefore is relevant for…

In this work we define single-particle potentials for a positron and a positronium atom interacting with light atoms (H, He, Li and Be) by inverting a single-particle Schr\"odinger equation. For this purpose, we use accurate energies and…

We construct the simplest density functional for the problem of a single impurity interacting with a Fermi gas via a long--ranged potential using the Thomas--Fermi approach. We find that the Fermi polaron is fully bosonized in two…

Electron-positron interactions have been utilized in various fields of science. Here we develop time-dependent multi-component density functional theory to study the coupled electron-positron dynamics from first principles. We prove that…

Poisson's equation has been used in VLSI global placement for describing the potential field caused by a given charge density distribution. Unlike previous global placement methods that solve Poisson's equation numerically, in this paper,…

We apply the coupled dynamics of time-dependent density functional theory and Maxwell equations to the interaction of intense laser pulses with crystalline silicon. As a function of electromagnetic field intensity, we see several regions in…

The optimized effective potential method is formulated as a convex minimization problem. This formulation does not require assumptions about $v$-representability nor functional differentiability. The formulation provides a natural framework…

We give the first mathematically rigorous justification of the Local Density Approximation in Density Functional Theory. We provide a quantitative estimate on the difference between the grand-canonical Levy-Lieb energy of a given density…

We have investigated the conditions necessary to achieve stronger Cherenkov-like instability of plasma waves leading to emission in the terahertz (THz) regime for semiconductor quantum wells (QWs). The surface response function is…

Accurate charge densities are essential for reliable electronic structure calculations because they significantly impact predictions of various chemical properties and in particular, according to the Hellmann-Feynman theorem, atomic forces.…

A summary is presented of the properties of the coefficient matrices formed by expanding the two-body reduced density matrix in a complete set of two-electron wave functions. Calculating the relationship between the many electron wave…

We present an approach based on density-functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computational cost of our approach is comparable to that of total…

In the self-consistent approximation for the two-dimensional mean-field model we found an analytic solution for the ground state with a coexisting d-wave symmetric bond ordered pair density wave (PDW) and spin (SDW) or charge (CDW) density…