Effect of the Current Dependence of Tau-Dependent Exchange-Correlation Functionals on Nuclear Shielding Calculations

2021 ◽  
Author(s):  
Caspar Jonas Schattenberg ◽  
Martin Kaupp
Keyword(s):  
Current Dependence ◽  
Exchange Correlation ◽  
Nuclear Shielding

Inelastic scattering at surfaces and interfaces

1986 ◽  
Vol 44 ◽  
pp. 392-393
Author(s):  
R. H. Ritchie ◽  
A. Howie
Keyword(s):  
Inelastic Scattering ◽  
Surface Properties ◽  
Correlation Energy ◽  
Condensed Matter ◽  
Charged Particles ◽  
Condensed Matter Physics ◽  
Optical Phonons ◽  
Exchange Correlation ◽  
Surfaces And Interfaces ◽  
Inelastic Interactions

An important part of condensed matter physics in recent years has involved detailed study of inelastic interactions between swift electrons and condensed matter surfaces. Here we will review some aspects of such interactions.Surface excitations have long been recognized as dominant in determining the exchange-correlation energy of charged particles outside the surface. Properties of surface and bulk polaritons, plasmons and optical phonons in plane-bounded and spherical systems will be discussed from the viewpoint of semiclassical and quantal dielectric theory. Plasmons at interfaces between dissimilar dielectrics and in superlattice configurations will also be considered.

Exchange-Correlation Energy Densities and Response Potentials: Connection Between Two Definitions and Analytical Model for the Strong-Coupling Limit of a Stretched Bond

2019 ◽  
Author(s):  
S. Giarrusso ◽  
Paola Gori-Giorgi
Keyword(s):  
Density Functional Theory ◽  
Strong Coupling ◽  
Density Functional ◽  
Correlation Energy ◽  
Order Term ◽  
Strong Coupling Limit ◽  
Local Form ◽  
Coupling Constant ◽  
Functional Theory ◽  
Exchange Correlation

We analyze in depth two widely used definitions (from the theory of conditional probablity amplitudes and from the adiabatic connection formalism) of the exchange-correlation energy density and of the response potential of Kohn-Sham density functional theory. We introduce a local form of the coupling-constant-dependent Hohenberg-Kohn functional, showing that the difference between the two definitions is due to a corresponding local first-order term in the coupling constant, which disappears globally (when integrated over all space), but not locally. We also design an analytic representation for the response potential in the strong-coupling limit of density functional theory for a model single stretched bond.<br>

Evaluating Transition Metal Barrier Heights with the Latest DFT Exchange–Correlation Functionals – the MOBH35 Benchmark Dataset

2019 ◽  
Author(s):  
Mark Iron ◽  
Trevor Janes
Keyword(s):  
Transition Metal ◽  
Density Functional ◽  
Computational Cost ◽  
Basis Set ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Barrier Heights ◽  
Complete Basis Set ◽  
Complete Basis Set Limit ◽  
Hybrid Functionals

A new database of transition metal reaction barrier heights – MOBH35 – is presented. Benchmark energies (forward and reverse barriers and reaction energy) are calculated using DLPNO-CCSD(T) extrapolated to the complete basis set limit using a Weizmann1-like scheme. Using these benchmark energies, the performance of a wide selection of density functional theory (DFT) exchange–correlation functionals, including the latest from the Truhlar and Head-Gordon groups, is evaluated. It was found, using the def2-TZVPP basis set, that the ωB97M-V (MAD 1.8 kcal/mol), ωB97X-V (MAD 2.1 kcal/mol) and SCAN0 (MAD 2.1 kcal/mol) hybrid functionals are recommended. The double-hybrid functionals PWPB95 (MAD 1.6 kcal/mol) and B2K-PLYP (MAD 1.8 kcal/mol) did perform slightly better but this has to be balanced by their increased computational cost.

Dependence on Extractive Industries in Lower-income Countries

2018 ◽  
Author(s):  
Alan Roe ◽  
Samantha Dodd
Keyword(s):  
Oil And Gas ◽  
Developing Economies ◽  
Commodity Price ◽  
Extractive Industries ◽  
Upward Trend ◽  
Middle Income ◽  
Current Dependence ◽  
Lower Income Countries ◽  
Development Prospects ◽  
Low And Middle Income

This chapter synthesizes statistical information evidencing the proposition that extractive industries are of great significance in many low- and middle-income developing economies, and so to their development prospects. It examines the scale of the current dependence of low- and middle-income economies on both types of extractive resources: metals, and oil and gas. The chapter also assesses how country levels of dependence have changed in the past twenty years, showing that there has been a clear upward trend based on exports. The chapter outlines how the upward trend has continued in many countries despite the recent commodity price collapse, and assesses some of the consequences of that collapse.

scholarly journals Protein-ligand free energies of binding from full-protein DFT calculations: convergence and choice of exchange-correlation functional

2021 ◽  
Author(s):  
Lennart Gundelach ◽  
Christofer S Tautermann ◽  
Thomas Fox ◽  
Chris-Kriton Skylaris
Keyword(s):  
Drug Discovery ◽  
Ligand Binding ◽  
Dft Calculations ◽  
Quantum Mechanical ◽  
Free Energies ◽  
Ligand Interaction ◽  
Exchange Correlation ◽  
Ligand Free ◽  
Protein Ligand Interaction ◽  
Binding Free Energies

The accurate prediction of protein-ligand binding free energies with tractable computational methods has the potential to revolutionize drug discovery. Modeling the protein-ligand interaction at a quantum mechanical level, instead of...

Sign in / Sign up

Export Citation Format

Share Document