Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics

2012 ◽  
Vol 14 (47) ◽  
pp. 16187 ◽  
Author(s):  
Roberto Peverati ◽  
Donald G. Truhlar
Keyword(s):  
State Physics ◽  
Solid State ◽  
Density Functionals ◽  
Solid State Physics ◽  
Screened Exchange

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.

scholarly journals M06-SX screened-exchange density functional for chemistry and solid-state physics

2020 ◽  
Vol 117 (5) ◽  
pp. 2294-2301 ◽  
Author(s):  
Ying Wang ◽  
Pragya Verma ◽  
Lujia Zhang ◽  
Yaqi Li ◽  
Zhonghua Liu ◽  
...  
Keyword(s):  
State Physics ◽  
Solid State ◽  
Long Range ◽  
Training Data ◽  
Large Set ◽  
Solid State Physics ◽  
Excitation Energies ◽  
Hartree Fock ◽  
Screened Exchange ◽  
Hybrid Functionals

Screened-exchange hybrid density functionals are especially recommended for solid-state systems because they combine the advantages of hybrid functionals with the correct physics and lower computational cost associated with the attenuation of Hartree–Fock exchange at long range. We present a screened-exchange hybrid functional, M06-SX, that combines the functional form of the local revM06-L functional with a percentage of short-range nonlocal Hartree–Fock exchange. The M06-SX functional gives good results not only for a large set of training data but also for several databases quite different from the training data. The mean unsigned error (MUE) of the M06-SX functional is 2.85 kcal/mol for 418 atomic and molecular energies (AME418) in Minnesota Database 2019, which is better than all five other screened-exchange hybrid functionals tested in this work. The M06-SX functional also gives especially good results for semiconductor band gaps, molecular dissociation energies, noncovalent interactions, barrier heights, and electronic excitation energies excluding long-range charge transfer excitations. For the LC18 lattice constants database, the M06-SX functional gives an MUE of only 0.034 Å. Therefore, the M06-SX functional is well suited for studying molecular chemistry as well as solid-state physics.

Semiclassical methods in solid state physics : two examples

1993 ◽  
Vol 3 (2) ◽  
pp. 471-499 ◽  
Author(s):  
Jean Bellissard ◽  
Armelle Barelli
Keyword(s):  
State Physics ◽  
Solid State ◽  
Solid State Physics ◽  
Semiclassical Methods
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