相关论文: Extension of Second-Principles Density Functional …

High dimensional random dynamical systems are ubiquitous, including -- but not limited to -- cyber-physical systems, daily return on different stocks of S&P 1500 and velocity profile of interacting particle systems around McKeanVlasov…

The kinetic approach is applied to develop the Drude-Sommerfeld model for studying of the optical and electrical transport properties of spheroidal metallic nanoparticles, when the free electron path is much greater than the particle size.…

Spatial and time scales of spin density fluctuations (SDF) were analyzed in 3d ferromagnets using ab initio linear response calculations of complete wavevector and energy dependence of the dynamic spin susceptibility tensor. We demonstrate…

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…

Strontium titanate (SrTiO3) is regarded as an essential material for oxide electronics. One of its many remarkable features is subtle structural phase transition, driven by antiferrodistortive lattice mode, from a high-temperature cubic…

Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…

Density functional theory (DFT) has been actively used and developed recently. DFT is an efficient instrument for describing a wide range of nanoscale phenomena: wetting transition, capillary condensation, adsorption, and others. In this…

The decay behavior of the specific intensity is studied for the spatial-frequency domain imaging (SFDI). It is shown using the radiative transport equation that the decay is given by a superposition of different decay modes, and the decay…

Time-dependent density-functional theory (TDDFT) is deemed to be a formally rigorous way of dealing with the time-evolution of a many-electron system at the level of electron densities rather than the underlying wavefunctions, which in turn…

We develop a classical density functional theory (DFT) for two site associating fluids in spatially uniform external fields which exhibit orientational inhomogeneities. The Helmholtz free energy functional is obtain using Wertheim's…

We present a computationally efficient method to obtain the spectral function of bulk systems in the framework of steady-state density functional theory (i-DFT) using an idealized Scanning Tunneling Microscope (STM) setup. We calculate the…

The practical success of density functional theory (DFT) is largely credited to the Kohn-Sham approach, which enables the exact calculation of the non-interacting electron kinetic energy via an auxiliary noninteracting system. Yet, the…

We propose a new method for accurately calculating electrical transport properties of a lightly-doped thermoelectric material from density functional theory (DFT) calculations, based on experimental data and density functional theory…

Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…

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…

The cesium copper halides CsCu$_2$X$_3$ (X=Cl, Br and I) are a class of all-inorganic perovskites with interesting and potentially useful optical properties, characterized by distinct excitonic features. We present a computational study of…

We present a comprehensive theoretical description for an irradiation of an ultrashort light pulse normally on thin materials based on first-principles time-dependent density functional theory. As the most elaborate scheme, we develop a…

The leading order terms in a curvature expansion of the surface tension, the Tolman length (first order), and rigidities (second order) have been shown to play an important role in the description of nucleation processes. This work presents…

The advent of the Hohenberg-Kohn theorem in 1964, its extension to finite-T, Kohn-Sham theory, and relativistic extensions provide the well-established formalism of density-functional theory (DFT). This theory enables the calculation of all…

We study the optical properties of small gold chains doped with different transition metal (TM) atoms (Ni,Rh,Fe) by using the time-dependent density-functional theory (TDDFT) approach. The optical absorption spectrum of such systems…