Increasing the applicability of density functional theory. III. Do consistent Kohn-Sham density functional methods exist?

2012 ◽  
Vol 137 (13) ◽  
pp. 134102 ◽  
Author(s):  
Prakash Verma ◽  
Rodney J. Bartlett
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Density Functional Methods ◽  
Functional Methods

DENSITY FUNCTIONAL THEORY INVESTIGATE OF THE RgFn(Rg = Kr,Xe; n = 2,4,6) MOLECULES

2011 ◽  
Vol 22 (02) ◽  
pp. 155-167 ◽  
Author(s):  
KAN FANG ◽  
XUEBIN WU ◽  
CHENLEI DU ◽  
YUNCHUAN DAI ◽  
SHIBIN CHU ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Theoretical Studies ◽  
Functional Theory ◽  
Dissociation Energies ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Experimental Values ◽  
Hybrid Density Functional

We present a systematic Density Functional Theory (DFT) calculations for the RgFn(Rg = Kr,Xe ; n = 2,4,6) molecules. The dissociation energies, harmonic vibrational frequencies and equilibrium bond lengths of these molecules are determined using several hybrid density functional methods. Results are compared with other theoretical studies and experimental values available. The accuracy of the DFT results is found to depend upon the functionals employed.

TIME DEPENDENT DENSITY FUNCTIONAL METHODS AND THEIR APPLICATION TO CHEMICAL PHYSICS

2004 ◽  
Vol 03 (01) ◽  
pp. 117-144 ◽  
Author(s):  
AKIRA YOSHIMORI
Keyword(s):  
Density Functional ◽  
Nonlinear Effects ◽  
Functional Method ◽  
Time Dependent ◽  
Solvation Dynamics ◽  
Chemical Physics ◽  
Functional Theory ◽  
Polar Liquids ◽  
Density Functional Methods ◽  
Functional Methods

This article reviews microscopic development of time dependent functional method and its application to chemical physics. It begins with the formulation of density functional theory. The time dependent extension is discussed after the equilibrium formulation. Its application is explained by solvation dynamics. In addition, it reviews studies of nonlinear effects on polar liquids and simple mixtures.

The Electronic Structure and other Properties of Amorphous Silicon Nitride Investigated with Density Functional Theory

2002 ◽  
Vol 715 ◽  
Author(s):  
Peter Kroll
Keyword(s):  
Density Functional ◽  
Elevated Temperatures ◽  
Topological Defects ◽  
Network Models ◽  
Functional Theory ◽  
Chemical Order ◽  
Amorphous Silicon Nitride ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Ab Inito

AbstractStructural models of amorphous silcon nitride, a-Si3N4. consisting of 112-448 atoms were studied using density functional methods. We used continuous random alterating networks with well-defined topology for the respersentation of chemical order in the material as theoretical precursors. The models were optimized within the DFT framework and compared them to one “ab inito derived” model obtained from quenching a hypothetical melt. The strong chemical order is maintained in the network models even after Car-Parrinello molecular dynamic (CPMD) simulations at elevated temperatures for several pico-seconds, In contrast, the “ab initio derived” model exhibits n-N bonds.The optimized strutures of Si3N4 have between 2.6 and 3.2 g/vm3 and comprise few topological defects only. The dominant defects are ever over-coordinated Si and N atoms and the 2-connected is averaged over a dozen modles is, averaged over a dozen models, about 1%. Some models are even free of three-connected Si. The calculated bulk moduli decrease with decreasing density of the a-Si3N4 model. We furthermore investigated the properties of the material ater alloying elements such as H and O, espically their capacity to reduces interal strain.

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>

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>

Density Functional Methods and Applications to Materials Problems

1993 ◽  
Vol 323 ◽  
Author(s):  
Y. S. Li ◽  
M. A. van Daelen ◽  
D. King-Smith ◽  
M. Wrinn ◽  
E. Wimmer ◽  
...  
Keyword(s):  
Density Functional ◽  
Implementation Strategies ◽  
Computer Architectures ◽  
Parallel Computer ◽  
Functional Theory ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Wide Range ◽  
Recent Developments ◽  
And Performance

AbstractDensity functional theory provides a first-principles approach for computing the geometric and electronic structures, and a wealth of corresponding properties, of a wide range of materials types and compositions, including bulk solids, surfaces, defects and clusters of molecules. Parallel advances in hardware performance, implementation strategies and algorithms have all contributed to a rapid growth in the number of important applications. Recent developments under each of these themes are outlined and the breadth of current applications is illustrated by typical examples. Issues associated with the implementation and performance of density functional methods on parallel computer architectures are discussed.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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