scholarly journals Trends in Computational Materials Science Based on Density Functional Theory

2016 ◽  
Vol 53 (2) ◽  
pp. 184-193 ◽  
Author(s):  
June Gunn Lee
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Materials Science ◽  
Functional Theory ◽  
Computational Materials Science ◽  
Computational Materials

scholarly journals Toward Computational Materials Design: The Impact of Density Functional Theory on Materials Research

MRS Bulletin ◽  
2006 ◽  
Vol 31 (9) ◽  
pp. 659-668 ◽  
Author(s):  
Jürgen Hafner ◽  
Christopher Wolverton ◽  
Gerbrand Ceder
Keyword(s):  
Density Functional Theory ◽  
Surface Science ◽  
Density Functional ◽  
Materials Science ◽  
Electron Systems ◽  
Functional Theory ◽  
Materials Research ◽  
Properties Of Materials ◽  
Computational Materials ◽  
The Impact

The development of modern materials science has led to a growing need to understand the phenomena determining the properties of materials and processes on an atomistic level. The interactions between atoms and electrons are governed by the laws of quantum mechanics; hence, accurate and efficient techniques for solving the basic quantum-mechanical equations for complex many-atom, many-electron systems must be developed. Density functional theory (DFT) marks a decisive breakthrough in these efforts, and in the past decade DFT has had a rapidly growing impact not only on fundamental but also industrial research. This article discusses the fundamental principles of DFT and the highly efficient computational tools that have been developed for its application to complex problems in materials science. Also highlighted are state-of-the-art applications in many areas of materials research, such as structural materials, catalysis and surface science, nanomaterials, and biomaterials and geophysics.

Study on the Stabilization of Heavy Metal by Cement with Quantum Chemistry

2014 ◽  
Vol 955-959 ◽  
pp. 2935-2939
Author(s):  
Lei Wang ◽  
Qi Chen
Keyword(s):  
Heavy Metals ◽  
Heavy Metal ◽  
Quantum Chemistry ◽  
Density Functional ◽  
Materials Science ◽  
Theoretical Research ◽  
Functional Theory ◽  
Computational Materials Science ◽  
Core Technology ◽  
Computational Materials

The quantum chemistry is a kind of efficient theoretical research methodology; it has become an important foundation and core technology to the computational materials science. The researches of melting mechanism, doping mechanism, mechanism of hydration activity can be used in the related areas of stabilization of heavy metal by cement. Density functional theory is reviewed in the study of the affective mechanism of cement hydration activity and the intensity of hydration by heavy metal, the mechanism of fixating heavy metals by mineral and the mechanism of lowering melting temperature. It is considered that quantum chemistry can be used to make a simulation at the micro level to explore the mechanism of cement-enclosed heavy metals and has a perfect theoretical guiding significance for further research.

scholarly journals Density functional theory in the solid state

2014 ◽  
Vol 372 (2011) ◽  
pp. 20130270 ◽  
Author(s):  
Philip J. Hasnip ◽  
Keith Refson ◽  
Matt I. J. Probert ◽  
Jonathan R. Yates ◽  
Stewart J. Clark ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Solid State ◽  
Structure Prediction ◽  
Density Functional ◽  
Materials Science ◽  
Difficult Problem ◽  
Structure Property ◽  
Defect States ◽  
Functional Theory

Density functional theory (DFT) has been used in many fields of the physical sciences, but none so successfully as in the solid state. From its origins in condensed matter physics, it has expanded into materials science, high-pressure physics and mineralogy, solid-state chemistry and more, powering entire computational subdisciplines. Modern DFT simulation codes can calculate a vast range of structural, chemical, optical, spectroscopic, elastic, vibrational and thermodynamic phenomena. The ability to predict structure–property relationships has revolutionized experimental fields, such as vibrational and solid-state NMR spectroscopy, where it is the primary method to analyse and interpret experimental spectra. In semiconductor physics, great progress has been made in the electronic structure of bulk and defect states despite the severe challenges presented by the description of excited states. Studies are no longer restricted to known crystallographic structures. DFT is increasingly used as an exploratory tool for materials discovery and computational experiments, culminating in ex nihilo crystal structure prediction, which addresses the long-standing difficult problem of how to predict crystal structure polymorphs from nothing but a specified chemical composition. We present an overview of the capabilities of solid-state DFT simulations in all of these topics, illustrated with recent examples using the CASTEP computer program.

Fast Treatment of Noncovalent Packing Using Dispersion-Corrected Harris Approximate Density Functional Theory

2017 ◽  
Author(s):  
Andrey B. Sharapov ◽  
Geoffrey Hutchison
Keyword(s):  
Density Functional Theory ◽  
Structure Prediction ◽  
Density Functional ◽  
Materials Science ◽  
Basis Sets ◽  
Yield Potential ◽  
Crystal Structure Prediction ◽  
Functional Theory ◽  
Functional Methods ◽  
Computational Speed

<div> <div> <div> <p>The formation of molecular aggregates and assemblies is an important process across chemistry, biology, and materials science. In applications such as crystal structure prediction, a balance between high accuracy and computational speed is highly desirable. We present a new method for predicting approximate bimolecular potential curves using dispersion-corrected Harris approximate-density functional theory and an improved estimate of the bimolecular electron density. Our results on benzene dimer and thiophene dimer yield potential energy curves within a few percent of MP2 theory and a speedup of ~10x over conventional density functional methods. The code is highly parallel and gives greater speedups on larger systems and basis sets. </p> </div> </div> </div>

Nanomechanics and Testing of Core-Shell Composite Ligaments for High Strength, Light Weight Foams

MRS Advances ◽  
2017 ◽  
Vol 2 (58-59) ◽  
pp. 3577-3583
Author(s):  
Aiganym Yermembetova ◽  
Raheleh M. Rahimi ◽  
Chang-Eun Kim ◽  
Jack L. Skinner ◽  
Jessica M. Andriolo ◽  
...  
Keyword(s):  
Density Functional ◽  
Materials Science ◽  
High Strength ◽  
Core Shell ◽  
Plating Bath ◽  
Fiber Mats ◽  
Computational Materials Science ◽  
Metallic Shell ◽  
Computational Materials ◽  
Pre Treatment

ABSTRACT Composite nanostructured foams consisting of a metallic shell deposited on a polymeric core were formed by plating copper via electroless deposition on electrospun polycaprolactone (PCL) fiber mats. The final structure consisted of 1000-nm scale PCL fibers coated with 100s of nm of copper, leading to final core-shell thicknesses on the order of 1000-3000 nm. The resulting open cell, core-shell foams had relative densities between 4 and 15 %. By controlling the composition of the adjuncts in the plating bath, particularly the composition of formaldehyde, the relative thickness of copper coating as the fiber diameter could be controlled. As-spun PCL mats had a nominal compressive modulus on the order of 0.1 MPa; adding a uniform metallic shell increased the modulus up to 2 MPa for sub-10 % relative density foams. A computational materials science analysis using density functional theory was used to explore the effects pre-treatment with Pd may have on the density of nuclei formed during electroless plating.

CRYSTAL: a computational tool for the ab initio study of the electronic properties of crystals

2005 ◽  
Vol 220 (5/6) ◽  
Author(s):  
Roberto Dovesi ◽  
Roberto Orlando ◽  
Bartolomeo Civalleri ◽  
Carla Roetti ◽  
Victor R. Saunders ◽  
...  
Keyword(s):  
Density Functional ◽  
Materials Science ◽  
Theoretical Chemistry ◽  
Structure And Properties ◽  
Computational Materials Science ◽  
Hartree Fock ◽  
Science Group ◽  
Computational Materials ◽  
Basic Features ◽  
Hybrid Approximations

AbstractCRYSTAL [1] computes the electronic structure and properties of periodic systems (crystals, surfaces, polymers) within Hartree-Fock [2], Density Functional and various hybrid approximations.CRYSTAL was developed during nearly 30 years (since 1976) [3] by researchers of the Theoretical Chemistry Group in Torino (Italy), and the Computational Materials Science group in CLRC (Daresbury, UK), with important contributions from visiting researchers, as documented by the main authors list and the bibliography.The basic features of the program CRYSTAL are presented, with two examples of application in the field of crystallography [4, 5].

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