Approximate treatment of semicore states in GW calculations with application to Au clusters

The Journal of Chemical Physics
Jiawei XianP Umari


We address the treatment of transition metal atoms in GW electronic-structure calculations within the plane-wave pseudo-potential formalism. The contributions of s and p semi-core electrons to the self-energy, which are essential to grant an acceptable accuracy, are dealt with using a recently proposed scheme whereby the exchange components are treated exactly at the G0W0 level, whereas a suitable approximation to the correlation components is devised. This scheme is benchmarked for small gold nano-clusters, resulting in ionization potentials, electron affinities, and density of states in very good agreement with those obtained from calculations where s and p semicore states are treated as valence orbitals, and allowing us to apply this same scheme to clusters of intermediate size, Au20 and Au32, that would be otherwise very difficult to deal with.


Oct 15, 1986·Physical Review. B, Condensed Matter·M S Hybertsen, S G Louie
Apr 15, 1990·Physical Review. B, Condensed Matter·D Vanderbilt
Nov 6, 1995·Physical Review Letters·M RohlfingJ Pollmann
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Jul 30, 2002·Physical Review Letters·Hannu HäkkinenUzi Landman
Oct 9, 2002·Angewandte Chemie·Pekka Pyykkö
Feb 8, 2003·Science·Jun LiLai-Sheng Wang
Apr 20, 2005·The Journal of Chemical Physics·A V Walker
Mar 25, 2006·The Journal of Chemical Physics·Li XiaoLichang Wang
Nov 30, 2006·Angewandte Chemie·A Stephen K Hashmi, Graham J Hutchings
Mar 9, 2007·The Journal of Chemical Physics·Xi-Bo LiYong-Jian Tang
Aug 19, 2007·Angewandte Chemie·Tamao Ishida, Masatake Haruta
Jul 5, 2008·Proceedings of the National Academy of Sciences of the United States of America·Michael WalterHannu Häkkinen
Jul 17, 2008·Angewandte Chemie·Mikael P JohanssonJuha Vaara
Aug 2, 2008·Science·Philipp GrueneAndré Fielicke
Mar 5, 2009·Physical Review Letters·Alexandre Tkatchenko, Matthias Scheffler
Jul 4, 2009·Langmuir : the ACS Journal of Surfaces and Colloids·Rajesh SardarRoyce W Murray
Aug 21, 2009·The Journal of Chemical Physics·Behnam Assadollahzadeh, Peter Schwerdtfeger
Nov 20, 2010·The Journal of Physical Chemistry. a·Xia WuHongjun Fan
Mar 11, 2011·Journal of Physics. Condensed Matter : an Institute of Physics Journal·H DixitB Partoens
Sep 30, 2009·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Paolo GiannozziRenata M Wentzcovitch
Aug 7, 2012·Physical Review Letters·Johannes LischnerSteven G Louie
Jan 1, 2008·Nanotechnology, Science and Applications·Weibo CaiJiangtao Sun
Jan 8, 2013·Journal of Chemical Theory and Computation·Fabien Bruneval, Miguel A L Marques

❮ Previous
Next ❯


Dec 1, 2015·Physical Chemistry Chemical Physics : PCCP·Luis A Mancera, David M Benoit
Apr 30, 2015·Physical Chemistry Chemical Physics : PCCP·Francesca Baletto, Riccardo Ferrando

❮ Previous
Next ❯

Software Mentioned


Related Concepts

Trending Feeds


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 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.


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.