scholarly journals Deviations from piecewise linearity in the solid-state limit with approximate density functionals

2015 ◽  
Vol 142 (3) ◽  
pp. 034107 ◽  
Author(s):  
Vojtěch Vlček ◽  
Helen R. Eisenberg ◽  
Gerd Steinle-Neumann ◽  
Leeor Kronik ◽  
Roi Baer
Keyword(s):  
Solid State ◽  
Density Functionals ◽  
Piecewise Linearity

The Performance of Hybrid Density Functionals in Solid State Chemistry

ChemInform ◽  
2005 ◽  
Vol 36 (26) ◽  
Author(s):  
Furio Cora ◽  
Maria Alfredsson ◽  
Giuseppe Mallia ◽  
Derek S. Middlemiss ◽  
William C. Mackrodt ◽  
...  
Keyword(s):  
Solid State ◽  
Solid State Chemistry ◽  
Density Functionals

Rubrene untwisted: common density functional theory calculations overestimate its deviant tendencies

2021 ◽  
Author(s):  
Chandler Greenwell ◽  
Gregory J. O. Beran
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Density Functionals ◽  
Functional Theory ◽  
Solid State Structures

Delocalization error in common density functionals artificially stabilizes twisted rubrene, which can lead to incorrect predictions of solid state structures.

scholarly journals Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics

2014 ◽  
Vol 372 (2011) ◽  
pp. 20120476 ◽  
Author(s):  
Roberto Peverati ◽  
Donald G. Truhlar
Keyword(s):  
State Physics ◽  
Solid State ◽  
Density Functional ◽  
Structural Data ◽  
Structure Theory ◽  
Status Report ◽  
Density Functionals ◽  
Solid State Physics ◽  
Lattice Constants ◽  
Group A

Kohn–Sham density functional theory is in principle an exact formulation of quantum mechanical electronic structure theory, but in practice we have to rely on approximate exchange–correlation (xc) functionals. The objective of our work has been to design an xc functional with broad accuracy across as wide an expanse of chemistry and physics as possible, leading—as a long-range goal—to a functional with good accuracy for all problems, i.e. a universal functional. To guide our path towards that goal and to measure our progress, we have developed—building on earlier work of our group—a set of databases of reference data for a variety of energetic and structural properties in chemistry and physics. These databases include energies of molecular processes, such as atomization, complexation, proton addition and ionization; they also include molecular geometries and solid-state lattice constants, chemical reaction barrier heights, and cohesive energies and band gaps of solids. For this paper, we gather many of these databases into four comprehensive databases, two with 384 energetic data for chemistry and solid-state physics and another two with 68 structural data for chemistry and solid-state physics, and we test two wave function methods and 77 density functionals (12 Minnesota meta functionals and 65 others) in a consistent way across this same broad set of data. We especially highlight the Minnesota density functionals, but the results have broader implications in that one may see the successes and failures of many kinds of density functionals when they are all applied to the same data. Therefore, the results provide a status report on the quest for a universal functional.

The Performance of Hybrid Density Functionals in Solid State Chemistry

2012 ◽  
pp. 171-232 ◽  
Author(s):  
Furio Corà ◽  
Maria Alfredsson ◽  
Giuseppe Mallia ◽  
Derek S. Middlemiss ◽  
William C. Mackrodt ◽  
...  
Keyword(s):  
Solid State ◽  
Solid State Chemistry ◽  
Density Functionals

A meta-GGA level screened range-separated hybrid functional by employing short range Hartree–Fock with a long range semilocal functional

2018 ◽  
Vol 20 (13) ◽  
pp. 8999-9005 ◽  
Author(s):  
Subrata Jana ◽  
Prasanjit Samal
Keyword(s):  
Solid State ◽  
Long Range ◽  
Short Range ◽  
Density Functionals ◽  
Hybrid Functional ◽  
Hartree Fock ◽  
Wide Range

The range-separated hybrid density functionals are very successful in describing a wide range of molecular and solid-state properties accurately.

scholarly journals Screened hybrid density functionals for solid-state chemistry and physics

2009 ◽  
Vol 11 (3) ◽  
pp. 443-454 ◽  
Author(s):  
Benjamin G. Janesko ◽  
Thomas M. Henderson ◽  
Gustavo E. Scuseria
Keyword(s):  
Solid State ◽  
Solid State Chemistry ◽  
Density Functionals

Preparation of Thin Cadmium Telluride Samples for Electron Microscope Studies

1974 ◽  
Vol 32 ◽  
pp. 548-549
Author(s):  
T. J. Magee ◽  
J. Peng ◽  
J. Bean
Keyword(s):  
Electron Microscope ◽  
Sulfuric Acid ◽  
Solid State ◽  
Sample Preparation ◽  
Cadmium Telluride ◽  
Potassium Dichromate ◽  
Optical Components ◽  
The Past ◽  
Solid State Devices

Cadmium telluride has become increasingly important in a number of technological applications, particularly in the area of laser-optical components and solid state devices, Microstructural characterizations of the material have in the past been somewhat limited because of the lack of suitable sample preparation and thinning techniques. Utilizing a modified jet thinning apparatus and a potassium dichromate-sulfuric acid thinning solution, a procedure has now been developed for obtaining thin contamination-free samples for TEM examination.

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