Search results for: density calculation
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The Effect of Surface Topography Feature Size Density and Distribution on the Results of a Data Processing and Parameters Calculation with a Comparison of Regular Methods
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Density functional LCAO calculations of vibrational modes and phonon density of states in the strained single-layer phosphorene
PublicationThe paper presents an investigation of phosphorene under axial strain on the phonon density of states and vibrational modes. The studies were performed by means of density functional theory (DFT) within the linear combination of atomic orbitals (LCAO). The strained models were constructed using optimised supercell techniques. The vibrational mode spectra were estimated for strains applied for both the zigzag and armchair directions...
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DFT studies of the refractive index of boron-doped diamond
PublicationThe density functional theory is one of the optimal solutions in calculation of optical properties of materials on the quantum scale. In this paper, we have investigated the refractive index of a boron-doped diamond structure with the usage of Atomistic Toolkit software from Synopsys. During this study, various methods and pseudopotentials were checked to obtain an optimal performanceaccuracy method for calculation of such materials....
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The ONETEP linear-scaling density functional theory program
PublicationWe present an overview of the ONETEP program for linear-scaling density functional theory (DFT) calculations with large basis set (planewave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spatially localized orbitals we call Non-orthogonal Generalized Wannier Functions (NGWFs), expressed in terms of periodic sinc (psinc) functions. During the calculation, both the...
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Positron-electron correlation-polarization potentials for the calculation of positron collisions with atoms and molecules
PublicationWe present correlation-polarization potentials for the calculation of scattering cross sections of positrons with atoms and molecules. The potentials are constructed from a short-range correlation term and a long-range polarization term. For the short-range correlation term we present four different potentials that are derived from multi-component density functionals. For the long-range polarization term we employ a multi-term...
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Linear-scaling calculation of Hartree-Fock exchange energy with Non-orthogonal Generalised Wannier Functions
PublicationWe present a method for the calculation of four-centre two-electron repulsion integrals in terms of localised non-orthogonal generalised Wannier functions (NGWFs). Our method has been imple- mented in the ONETEP program and is used to compute the Hartree-Fock exchange energy component of Hartree-Fock and Density Functional Theory (DFT) calculations with hybrid exchange-correlation functionals. As the NGWFs are optimised in situ...
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Theoretical study of the photoelectron spectrum of ethyl formate: Ab initio and density functional theory investigation
PublicationThe first ionization energy and associated photoelectron spectrum of ethyl formate are investigated with quantum chemistry calculations. The geometries, harmonic vibrational frequencies and first ionization energy are computed at the Hartree-Fock (HF) and at the second order Moller-Plesset perturbation theory (MP2). Moreover, accurate ionization energies are obtained with the Coupled-Cluster theory including singles and doubles...
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Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site
PublicationIn drug optimization calculations, the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) method can be used to compute free energies of binding of ligands to proteins. The method involves the evaluation of the energy of configurations in an implicit solvent model. One source of errors is the force field used, which can potentially lead to large errors due to the restrictions in accuracy imposed by its empirical nature....
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Design and experimental validation of a single-stage PV string inverter with optimal number of interleaved buck-boost cells.
PublicationIncreasing converter power density is a problem of topical interest. This paper discusses an interleaved approach of the efficiency increase in the buck-boost stage of an inverter with unfolding circuit in terms of losses in semiconductors, output voltage ripples and power density. Main trends in the power converter development are reviewed. A losses model was designed and used for the proposed solution to find an optimal number...
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Numerical analysis of crack propagation in silicone nitride
PublicationThe properties of ceramics, specifically low density, high hardness, high temperature capability and low coefficient of thermal expansion are of most interest to rolling element manufacturers. The influence of ring crack size on rolling contact fatigue failure has been studied using numerical fracture analysis. Such cracks are very often found on ceramic bearing balls and decrease fatigue life rapidly. The numerical calculation...
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Evaluation of the structures size in the liquid-gas flow by gamma-ray absorption
PublicationThe rapid development of tomography methods particularly electrical, X and gamma rays allows for a wide range of the information about flow structure. However, all of such methods are quite complicated. At the same time much simpler systems as the measuring system of gamma rays absorption, allows to obtain a all key flow information which describe the two-phase flow. In the article the results of analyzes of radiometric signal...
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Detection of petroleum products using optical coherence tomography
PublicationIn this work, we present a novel method developed for the analysis of the properties of thin layers for detecting petroleum products on a water surface using a commercially available optical coherence tomography (OCT) system. The spectral density analysis of the signal from a spectroscopic OCT (S-OCT) enables us to perform the precision calculation of the thin layer thickness and other properties like homogeneity, and dispersion,...
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Massively parallel linear-scaling Hartree–Fock exchange and hybrid exchange–correlation functionals with plane wave basis set accuracy
PublicationWe extend our linear-scaling approach for the calculation of Hartree–Fock exchange energy using localized in situ optimized orbitals [Dziedzic et al., J. Chem. Phys. 139, 214103 (2013)] to leverage massive parallelism. Our approach has been implemented in the ONETEP (Order-N Electronic Total Energy Package) density functional theory framework, which employs a basis of non-orthogonal generalized Wannier functions (NGWFs) to achieve...
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Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory
PublicationWe present the implementation of a hybrid continuum-atomistic model for including the effects of a surrounding electrolyte in large-scale density functional theory (DFT) calculations within the Order-N Electronic Total Energy Package (ONETEP) linear-scaling DFT code, which allows the simulation of large complex systems such as electrochemical interfaces. The model represents the electrolyte ions as a scalar field and the solvent...
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Theoretical calculation of the physico-chemical properties of 1-butyl-4-methylpyridinium based ionic liquids
PublicationACCEPTED MAIonic liquids (ILs) have attracted much attention for their unique physicochemical properties, which can be designed as needed by altering the ion combinations. Besides experimental work, numerous computational studies have been concerned with prediction of physical properties of ILs. The results of molecular dynamics simulations of ILs depend strongly on the proper force field parameterization. Classical force fields...
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Topography measurement methods evaluation for entire bending-fatigued fracture surfaces of specimens obtained by explosive welding
PublicationIn this paper, the methods of compensation of differences in the results of entire bending-fatigued fracture surface topographies were presented. The roughness evaluation was performed with a focus variation microscope and confocal surface topography measurement techniques. The differences in the ISO 25178 roughness parameters were investigated and procedures for their compensation were studied. It was found that various types...
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Electronically Excited States in Solution via a Smooth Dielectric Model Combined with Equation-of-Motion Coupled Cluster Theory
PublicationWe present a method for computing excitation energies for molecules in solvent, based on the combination of a minimal parameter implicit solvent model and the equation-of-motion coupled-cluster singles and doubles method (EOM-CCSD). In this method, the solvent medium is represented by a smoothly varying dielectric function, constructed directly from the quantum mechanical electronic density using only two tunable parameters. The...
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Electricity generation from rapeseed straw hydrolysates using microbial fuel cells
PublicationRapeseed straw is an attractive fuel material for microbial fuel cells (MFCs) due to its high content of carbohydrates (more than 60% carbohydrates). This study has demonstrated that reducing sugars can be efficiently extracted from raw rapeseed straw by combination of hydrothermal pretreatment and enzymatic hydrolysis followed by utilization as a fuel in two-chamber MFCs for electrical power generation. The most efficient method...
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Dissociative photo-double-ionization of isoxazole
PublicationIn the present communication, we present results on the photo-double-ionization and fragmentation of the isoxazole molecules. The experiments were carried out at the CiPo beamline at the Elettra-Sincrotrone radiation facility exploiting the VUV excitation and the ion time-of-flight spectrometry combined with the PEPICO technique. The dissociative processes where only one electron is emitted are quite well known [1]. However, double...
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Self-Adaptive Mesh Generator for Global Complex Roots and Poles Finding Algorithm
PublicationIn any global method of searching for roots and poles, increasing the number of samples increases the chances of finding them precisely in a given area. However, the global complex roots and poles finding algorithm (GRPF) (as one of the few) has direct control over the accuracy of the results. In addition, this algorithm has a simple condition for finding all roots and poles in a given area: it only requires a sufficiently dense...