scholarly journals Fast Orbital-Free Full-Potential Calculations for Large Nano Objects: C, Al and Ti

Applied Nano ◽  
2021 ◽  
Vol 2 (4) ◽  
pp. 359-367
Author(s):  
Victor G. Zavodinsky ◽  
Olga A. Gorkusha
Keyword(s):  
Execution Time ◽  
Bulk Crystal ◽  
Full Potential ◽  
Atomic Systems ◽  
Orbital Free ◽  
Cohesive Energies ◽  
Elastic Modules

In the context of a full-potential orbital-free approach for the modeling of multi-atomic systems we investigated the dependence of the cohesive energies and bulk elastic modules of the large nanosystems Cn (n is up to 4096 atoms), Aln (n is up to 23,328 atoms) and tin (n is up to 2160 atoms). It was shown that the cohesive energies and elastic modules tend towards bulk crystal values at n ≈ 3000 for Cn systems, at n ≈ 1500 for Tin and at n ≈ 20,000 for Aln. The execution time for one energy iteration for Ti23328 was only 23 min.

FULL-ELECTRON ORBITAL-FREE MODELING METHOD FOR ATOMIC SYSTEMS: THE FIRST STEP

2019 ◽  
Vol 6 (3) ◽  
pp. 80-85
Author(s):  
Victor Grigor'evich Zavodinsky ◽  
Olga Alexandrovna Gorkusha
Keyword(s):  
Experimental Data ◽  
Modeling Method ◽  
Binding Energies ◽  
Full Potential ◽  
Atomic Systems ◽  
Bond Lengths ◽  
Single Atoms ◽  
Electron Orbital ◽  
Good Accordance ◽  
Orbital Free

We studied an opportunity to develop a full-potential orbital-free method for modeling of multi-atomic systems using results of Kohn-Sham calculations for single atoms. We have obtained equilibrium bond lengths and binding energies for dimers Li2, Be2, B2, C2, N2, O2, F2, Na2, Mg2, Al2, Si2, P2, S2 & Cl2, as well as for C3, C24 and C60 systems in good accordance to other theoretical and experimental data.

First-Principles Total Energy Study of NbCr2 + V Laves Phase Ternary System

1998 ◽  
Vol 552 ◽  
Author(s):  
Alim Ormeci ◽  
S. P. Chen ◽  
John M. Wills ◽  
R. C. Albers
Keyword(s):  
Ternary System ◽  
Total Energy ◽  
Density Of States ◽  
First Principles ◽  
Laves Phase ◽  
Full Potential ◽  
Self Consistent ◽  
Substitutional Defects ◽  
Cohesive Energies ◽  
Formation Energies

ABSTRACTThe C15 NbCr2 + V Laves phase ternary system is studied by using a first-principles, self-consistent, full-potential total energy method. Equilibrium lattice parameters, cohesive energies, density of states and formation energies of substitutional defects are calculated. Results of all these calculations show that in the C15 NbCr2 + V compounds, V atoms substitute Cr atoms only.

STUDY OF SMALL METALLIC NANOPARTICLES: AN AB-INITIO FULL-POTENTIAL MUFFIN-TIN ORBITALS BASED MOLECULAR DYNAMICS STUDY OF SMALL Cu CLUSTERS

2003 ◽  
Vol 17 (10) ◽  
pp. 2061-2075 ◽  
Author(s):  
MUKUL KABIR ◽  
ABHIJIT MOOKERJEE ◽  
RADHIKA PROSAD DATTA ◽  
AMITAVA BANERJEA ◽  
A. K. BHATTACHARYA
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Metallic Nanoparticles ◽  
Full Potential ◽  
Empirical Methods ◽  
Chemical Methods ◽  
Starting Point ◽  
Equilibrium Structures ◽  
Cohesive Energies

The equilibrium structures and cohesive energies of small Cun clusters using the full-potential muffin-tin orbitals (FP-LMTO) based molecular dynamics (MD) have been studied for n ≤ 9. The results obtained have been compared with other chemical methods. We propose the FP-LMTO-MD technique to be a useful starting point of more empirical methods which can efficiently deals with larger cluster sizes relevant for nanoparticles.

Recent Applications of High Resolution Electron Microscopy to Crystalline Arrays of Virus Particles

1978 ◽  
Vol 36 (3) ◽  
pp. 470-482 ◽  
Author(s):  
R.W. Horne
Keyword(s):  
Electron Microscopy ◽  
Image Processing ◽  
Analytical Techniques ◽  
Staining Technique ◽  
High Resolution Electron Microscopy ◽  
Optical Diffraction ◽  
Full Potential ◽  
Virus Particles ◽  
Resolution Electron ◽  
Wide Range

The technique of surrounding virus particles with a neutralised electron dense stain was described at the Fourth International Congress on Electron Microscopy, Berlin 1958 (see Home & Brenner, 1960, p. 625). For many years the negative staining technique in one form or another, has been applied to a wide range of biological materials. However, the full potential of the method has only recently been explored following the development and applications of optical diffraction and computer image analytical techniques to electron micrographs (cf. De Hosier & Klug, 1968; Markham 1968; Crowther et al., 1970; Home & Markham, 1973; Klug & Berger, 1974; Crowther & Klug, 1975). These image processing procedures have allowed a more precise and quantitative approach to be made concerning the interpretation, measurement and reconstruction of repeating features in certain biological systems.

“High Resolution High Voltage Electron Microscopy”

1968 ◽  
Vol 26 ◽  
pp. 326-327
Author(s):  
Benjamin M. Siegel
Keyword(s):  
Electron Microscopy ◽  
High Resolution ◽  
High Voltage ◽  
Full Potential ◽  
Contrast Imaging ◽  
High Voltage Electron Microscopy ◽  
Low Contrast ◽  
Voltage Electron ◽  
Critical Areas ◽  
High Voltage Electron

The potential advantages of high voltage electron microscopy for extending the limits of resolution and contrast in imaging low contrast objects, such as biomolecular specimens, is very great. The results of computations will be presented showing that at accelerating voltages of 500-1000 kV it should be possible to achieve spacial resolutions of 1 to 1.5 Å and using phase contrast imaging achieve adequate image contrast to observe single atoms of low atomic number.The practical problems associated with the design and utilization of the high voltage instrument are, optimistically, within the range of competence of the state of the art. However, there are some extremely important and critical areas to be systematically investigated before we have achieved this competence. The basic electron optics of the column required is well understood, but before the full potential of an instrument capable of resolutions of better than 1.5 Å are realized some very careful development work will be required. Of great importance for the actual achievement of high resolution with a high voltage electron microscope is the fundamental limitation set by the characteristics of the high voltage electron beam that can be obtained from the accelerator column.

Instant 99mTc Compounds

1971 ◽  
Vol 10 (03) ◽  
pp. 245-251 ◽  
Author(s):  
P. Richards ◽  
W. C. Eckelman
Keyword(s):  
Physical Properties ◽  
High Purity ◽  
Analytical Techniques ◽  
Full Potential ◽  
Labeled Compounds ◽  
Ph Adjustment ◽  
One Step ◽  
Stannous Ion ◽  
99Mtc Radiopharmaceuticals ◽  
Potential Use

SummaryThe full potential use of technetium has not been achieved despite its ideal physical properties, dosimetry and availability because of the complex preparations required for 99mTc radiopharmaceuticals. One of the goals of our work is to develop techniques for the preparation of high-purity 99mTc compounds which can be easily prepared, ideally by adding pertechnetate to a prepared solution.The use of stannous ion as reducing agent for technetium makes it possible to obtain such one-step, high-purity products. All non-radioactive components can be premixed in a single vial before addition of the radioactive pertechnetate. No final pH adjustment, further chemical manipulation or purification is required.Procedures for two instantly labeled compounds have been developed to date: 99mTc DTPA and 99mTc HSA. The 99mTc DTPA is prepared by adding pertechnetate to a previously prepared solution of stannous ion and CaNa3 DTPA which has been stored at pH 4. The 99mTc HSA is prepared by adding pertechnetate to a solution of stannous ion and HSA. The parametric variations and analytical techniques involved in formulating these procedures are described. It appears that development of kits for other biologically interesting compounds may be possible using similar procedures.

Intelligent Processing of Loosely Structured Documents as a Strategy for Organizing Electronic Health Care Records

1993 ◽  
Vol 32 (04) ◽  
pp. 265-268 ◽  
Author(s):  
D. J. Essin
Keyword(s):  
Health Care ◽  
Health Care Organization ◽  
Database Systems ◽  
Relevant Information ◽  
Full Potential ◽  
Care Organization ◽  
Intelligent Processing ◽  
Data Interchange ◽  
Structured Documents ◽  
Health Care Records

AbstractLoosely structured documents can capture more relevant information about medical events than is possible using today’s popular databases. In order to realize the full potential of this increased information content, techniques will be required that go beyond the static mapping of stored data into a single, rigid data model. Through intelligent processing, loosely structured documents can become a rich source of detailed data about actual events that can support the wide variety of applications needed to run a health-care organization, document medical care or conduct research. Abstraction and indirection are the means by which dynamic data models and intelligent processing are introduced into database systems. A system designed around loosely structured documents can evolve gracefully while preserving the integrity of the stored data. The ability to identify and locate the information contained within documents offers new opportunities to exchange data that can replace more rigid standards of data interchange.

Arguing for Design Thinking Interventions as a Form of Artistic Interventions

2016 ◽  
Vol 10 ◽  
pp. 40-47
Author(s):  
Ulla Johansson Sköldberg ◽  
Jill Woodilla
Keyword(s):  
Organizational Change ◽  
Design Thinking ◽  
Organizational Innovation ◽  
Frame Of Reference ◽  
Full Potential ◽  
Artistic Process ◽  
Theoretical Frame ◽  
Artistic Interventions ◽  
Innovation And Change ◽  
Empirical Material

Drawing on data from two projects where artists used their artistic competence as organizational change facilitators, we argue for a theoretical coupling of the discourse(s) of design thinking to research streams within art-and-management. The artistic dimension of design, the practice perspective and the artistic process should be considered if we are to understand the full potential of design thinking for companies. This paper describes two artistic intervention projects that highlight valuable ways artists can contribute to organizational innovation and change.  We begin with the theoretical frame of reference and a short methodological statement, followed by the empirical material.  In the analysis section we point to ways in which such interventions are similar to ones led by designers when we consider the designer’s process as individualized and contextualized.  Finally, we draw conclusions.

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