Semilocal Pauli-Gaussian Kinetic Functionals for Orbital-Free Density Functional Theory Calculations of Solids

The Journal of Physical Chemistry Letters
Lucian A ConstantinFabio Della Sala

Abstract

Kinetic energy (KE) approximations are key elements in orbital-free density functional theory. To date, the use of nonlocal functionals, possibly employing system-dependent parameters, has been considered mandatory in order to obtain satisfactory accuracy for different solid-state systems, whereas semilocal approximations are generally regarded as unfit to this aim. Here, we show that, instead, properly constructed semilocal approximations, the Pauli-Gaussian (PG) KE functionals, especially at the Laplacian level of theory, can indeed achieve similar accuracy as nonlocal functionals and can be accurate for both metals and semiconductors, without the need for system-dependent parameters.

References

Jan 15, 1991·Physical Review. B, Condensed Matter·E Engel, J P Perdew
Jun 15, 1992·Physical Review. B, Condensed Matter·L W Wang, M P Teter
Feb 15, 1994·Physical Review. B, Condensed Matter·E Smargiassi, P A Madden
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Jun 25, 2005·The Journal of Chemical Physics·X Blanc, E Cancès
Jul 21, 2011·Physical Review Letters·Attila CangiE K U Gross
Nov 25, 2011·The Journal of Chemical Physics·Chen Huang, Emily A Carter
Mar 3, 2012·The Journal of Chemical Physics·Junchao XiaEmily A Carter
Apr 24, 2012·The Journal of Chemical Physics·Kieron Burke
Sep 26, 2012·Physical Review Letters·John C SnyderKieron Burke
May 17, 2014·The Journal of Chemical Physics·Ilgyou Shin, Emily A Carter
Dec 22, 2014·The Journal of Chemical Physics·Jouko LehtomäkiOlga Lopez-Acevedo
Apr 30, 2015·Chemical Reviews·Tomasz A WesolowskiXiuwen Zhou
May 12, 2015·Physical Chemistry Chemical Physics : PCCP·L A Espinosa LealO Lopez-Acevedo
May 28, 2015·Nature Communications·Giuseppe ToscanoMartijn Wubs
Jan 27, 2016·Journal of Chemical Theory and Computation·Kun Yao, John Parkhill
Dec 21, 2016·Accounts of Chemical Research·Qiming Sun, Garnet Kin-Lic Chan
Dec 24, 2017·The Journal of Chemical Physics·Jouko Lehtomäki, Olga Lopez-Acevedo
May 17, 2018·The Journal of Chemical Physics·Wenhui MiMichele Pavanello
Oct 12, 2018·The Journal of Chemical Physics·Raphael F Ribeiro, Kieron Burke

❮ Previous
Next ❯

Citations

Jan 3, 2020·The Journal of Chemical Physics·Jouko Lehtomäki, Olga Lopez-Acevedo
Aug 24, 2020·The Journal of Chemical Physics·Sergei Manzhos, Pavlo Golub
Mar 1, 2021·The Journal of Chemical Physics·Héctor I FranciscoJosé L Gázquez
Nov 5, 2019·Journal of Chemical Theory and Computation·Stefan VuckovicKieron Burke
Apr 10, 2019·Journal of Chemical Theory and Computation·Lucian A ConstantinFabio Della Sala
Jun 20, 2020·The Journal of Physical Chemistry. a·Szymon Śmiga, Lucian A Constantin
Jun 20, 2020·Journal of Chemical Theory and Computation·Szymon Śmiga, Lucian A Constantin

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.