Related papers: Find The Optimized Structure of 5CBs

Due to their small size and unique properties, single-molecule electronics have long seen research interest from experimentalists and theoreticians alike. From a theoretical standpoint, modeling these systems using electronic structure…

Systematic study on {\alpha}-decay fine structure is presented for the first time in the case of odd-even nuclei in the range 83 \leq Z \leq 101. The model used for the study is the recently proposed Coulomb and proximity potential model…

Beamforming is traditionally associated with coherent summation of signals from antenna elements of the same polarization, here referred to as single polarization beamforming (SPBF). In this paper we focus on a new method, called dual…

Fine complex light structure, optical singularities and electroconductivty of nematic 5CB doped by multi-walled carbon nanotubes (MWCNTs) were investigated. MWCNTs gather spontaneously to system of micro scale clusters with random fractal…

Nuclear density functional theory (DFT) is one of the main theoretical tools used to study the properties of heavy and superheavy elements, or to describe the structure of nuclei far from stability. While on-going efforts seek to better…

We use the AdS/CFT correspondence to study flows of N=4 SYM to non-conformal theories. The dual geometries can be seen as sourced by a Wigner's semicircle distribution of D3 branes. We consider two cases, the first case corresponds to a…

Molecular clusters of 1,3-butadiene were theoretically investigated using a variety of approaches, encompassing classical force fields and different quantum chemical (QC) methods, as well as density-functional based tight-binding (DFTB) in…

Accurately predicting the formation energy of a compound, which describes its thermodynamic stability, is a key challenge in materials physics. Here, we employ many-body quantum Monte Carlo (QMC) with single-reference trial functions to…

We consider Type IIB 5-brane configurations for 5d rank 2 superconformal theories which are classified recently by geometry in arXiv:1801.04036. We propose all the 5-brane web diagrams for these rank 2 theories and show dualities between…

In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…

Density functional theory (DFT) has emerged as one of the most versatile and lucrative approaches in electronic structure calculations of many-electron systems in past four decades. Here we give an account of the development of a…

Data science and machine learning in materials science require large datasets of technologically relevant molecules or materials. Currently, publicly available molecular datasets with realistic molecular geometries and spectral properties…

Structural geometries, formation enthalpies, and dissociation energies of all diatomic and triatomic molecules consisting of the four basic elements C, H, N, and/or O are calculated from the projector augmented wave (PAW) density functional…

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…

The debate whether uranium 5f electrons are closer to being localized or itinerant in the ferromagnetic compound UGa2 is not yet fully settled. The experimentally determined magnetic moments are large, approximately 3 Bohr magnetons,…

Efficient design and performance of electrically actuated MEMS devices necessitate accurate estimation of electrostatic forces on the MEMS structures. This in turn requires thorough study of the capacitance of the structures and finally the…

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…

Heterogeneous interfaces are central to many energy-related applications in the nanoscale. From the first-principles electronic structure perspective, one of the outstanding problems is accurately and efficiently calculating how the…

MAB phases have appealing physical features that make them appropriate for a wide range of applications. Motivated by this, we present density functional theory (DFT) calculations of the structural, elastic, bonding, electronic band…

Kohn-Sham density functional theory (DFT) is a widely-used electronic structure theory for materials as well as molecules. DFT is needed especially for large systems, ab initio molecular dynamics, and high-throughput searches for functional…