相关论文: Electrostatic Potential as a Descriptor of Anti-Ba…

The very good performance of modern density functional theory for molecular geometries and harmonic vibrational frequencies has been well established. We investigate the performance of density functional theory (DFT) for quartic force…

A combined density and first-order reduced-density-matrix (1RDM) functional method is proposed for the calculation of potential energy curves (PECs) of molecular multibond dissociation. Its 1RDM functional part, a pair density functional,…

A DFT study of the synthesized MAX phase Zr2SeC has been carried out for the first time to explore its physical properties for possible applications in many sectors. The studied properties are compared with prior known MAX phase Zr2SC. The…

Recent high resolution Compton scattering experiments clearly reveal that there are fundamental limitations to the conventional local density approximation (LDA) based description of the ground state electron momentum density (EMD) in…

We present density functional theory (DFT) calculations of the magnetic anisotropy energy (MAE) of FePt, which is of great interest for magnetic recording applications. Our data, and the majority of previously calculated results for…

This paper investigates some of the successes and failures of density functional theory in the study of high-pressure solid hydrogen at low temperature. We calculate the phase diagram, metallization pressure, phonon spectrum, and proton…

Several semilocal exchange potentials usually employed in the framework of density-functional theory (DFT) are tested and compared with their exact counterpart, the exchange Optimized Effective Potential (OEP), as applied to the…

A model for a MEMS device, consisting of a fixed bottom plate and an elastic plate, is studied. It was derived in a previous work as a reinforced limit when the thickness of the insulating layer covering the bottom plate tends to zero. This…

Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…

Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the…

We present a theoretical study on the response properties to an external electric field of strongly correlated one-dimensional metals. Our investigation is based on the recently developed Bethe-Ansatz local density approximation (BALDA) to…

We used density functional theories (DFT) to investigate the properties of Au2O and Au2O3-x (x = 00.08) to reveal their remarkable functionalities. Hybrid functional theories accurately estimate the band gap (Eg) of oxides, and the present…

Micro-Electro-Mechanical Systems (MEMS) normally have fixed or moving structures with cross-sections of the order of microns ($\mu m$) and lengths of the order of tens or hundreds of microns. These structures are often plates or array of…

Low-temperature X-ray photoemission electron microscopy (X-PEEM) is used to measure the electric potential at domain walls in improper ferroelectric Er0.99Ca0.01MnO3. By combining X-PEEM with scanning probe microscopy and theory, we develop…

Atomically-thin magnetic crystals have been recently isolated experimentally, greatly expanding the family of two-dimensional materials. In this Article we present an extensive comparative analysis of the electronic and magnetic properties…

We consider a system of particles interacting via a purely repulsive, soft-core potential recently introduced to model effective pair interactions between dendrimers, which is expected to lead to the formation of crystals with multiple…

Reduced density-matrix functional theory (RDMFT) is a promising alternative approach to the problem of electron correlation. Like standard density functional theory, it contains an unknown exchange-correlation functional, for which several…

We present a comprehensive study of low-lying states in even-even Ne, Mg, Si, S, Ar isotopes with the multireference density functional theory (MR-DFT) based on a relativistic point-coupling energy density functional (EDF). Beyond…

Reduced density-matrix functional theory (RDMFT) has become an appealing alternative to density-functional theory to describe electronic properties of highly-correlated systems. Here we derive exact conditions for the suitability of RDMFT…

Micro emulsions (MEs) offer an exceptionally broad spectrum of applications covering sensing, electrosynthesis, supercapacitors and redox-flow batteries. Herein, we develop the theory for a sophisticated electrochemical characterizion of…