Focus on the overlap density of wavefunctions in GW approximations
Literature Information
The quasiparticle energies in a single-shot GW approximation are presented with the focus on the overlap density of wavefunctions. Group theory is employed to classify wavefunctions into irreducible representations and to assess the overlap density. The theoretical inspection assures that a quasiparticle energy depends primarily on spatially overlapped and symmetrically compatible wavefunctions. The numerical inspection indicates that a quasiparticle energy relies largely on all-electron wavefunctions not only in occupied bands but also in high-energy unoccupied bands. These are demonstrated for SrTiO3 and ascertained consistently by the symmetry analysis of the overlap density.
Recommended Journals
Related Literature
Exponential growth of functional poly(glutamic acid)dendrimers with variable stereochemistry
Sebastian Hartwig, Mary M. Nguyen, Stefan Hecht
DOI: 10.1039/B9PY00217K
How controlled and versatile is N-carboxy anhydride (NCA) polymerization at 0 °C? Effect of temperature on homo-, block- and graft (co)polymerization
Gijs J. M. Habraken, Maloes Peeters, Carin H. J. T. Dietz, Cor E. Koning
DOI: 10.1039/B9PY00337A
Carbonic anhydrase/formate dehydrogenase bienzymatic system for CO2 capture, utilization and storage
Ryohei Sato
DOI: 10.1039/D1RE00405K
Naphtha catalytic cracking to olefins over zirconia–titania catalyst
Emad N. Shafei, Mohammed Z. Albahar, Mohammad F. Aljishi, Ali N. Aljishi, Ali S. Alnasir, Hameed H. Al-Badairy, Mohammed A. Sanhoob
DOI: 10.1039/D1RE00290B
Multi-scale reactive extrusion modelling approaches to design polymer synthesis, modification and mechanical recycling
Kyann De Smit, Yoshi W. Marien, Paul H. M. Van Steenberge, Mariya Edeleva
DOI: 10.1039/D1RE00556A
Well-defined PCL-graft-PDMAEMA prepared by ring-opening polymerisation and click chemistry
Vincent Darcos, Sarah El Habnouni, Benjamin Nottelet, Abdeslam El Ghzaoui, Jean Coudane
DOI: 10.1039/C0PY00004C
Fe- and Mn-modified SO42−/ZrO2 conjoined O2–Ac2O as a composite catalytic system for highly selective nitration of 1-nitronaphthalene with NO2 to valuable 1,5-dinitronaphthalene
Jiaqi Yan, Wenjin Ni, Ting Duan, Zhenpan Chen, Fangfang Zhao
DOI: 10.1039/D1RE00269D
Sequence-controlled polymerizations: the next Holy Grail in polymer science?
Jean-François Lutz
DOI: 10.1039/B9PY00329K
Microfluidic fabrication of hydrogel microparticles with MOF-armoured multi-enzymes for cascade biocatalytic reactions
Yan Zhang, Bi-Cong Wang, Po Wang, Mao-Jie Zhang
DOI: 10.1039/D1RE00257K
Sequential double click reactions: a highly efficient post-functionalization method for optoelectronic polymers‡
Yongrong Li
DOI: 10.1039/B9PY00238C
You might also like
What precautions should be taken when handling lithium chloride hydrate (1:1:1) (CAS: 16712-20-2)?
When handling lithium chloride hydrate (1:1:1) (CAS: 16712-20-2), it is importan...
Is 4-(4H-1,2,4-Triazol-4-yl)piperidine (CAS: 690261-92-8) safe?
4-(4H-1,2,4-Triazol-4-yl)piperidine is generally considered safe for use in phar...
How should waste containing 1,3-Thiazole-2-carboxamide (CAS: 16733-85-0) be handled?
Waste containing 1,3-Thiazole-2-carboxamide (CAS: 16733-85-0) should be collecte...
What regulatory guidelines apply to 5-(Difluoromethyl)-2-fluorobenzonitrile (CAS: 934175-58-3)?
5-(Difluoromethyl)-2-fluorobenzonitrile (CAS: 934175-58-3) is subject to regulat...
How is Methyl 3-acetamido-2-thiophenecarboxylate (CAS: 22288-79-5) typically synthesized?
Methyl 3-acetamido-2-thiophenecarboxylate can be synthesized by the reaction of ...
What is 4-Isoquinolinecarbonitrile (CAS: 34846-65-6)?
4-Isoquinolinecarbonitrile is a chemical compound with the CAS number 34846-65-6...
How should Methyl 1H-1,2,3-triazole-4-carboxylate (CAS: 877309-59-6) be stored?
Store Methyl 1H-1,2,3-triazole-4-carboxylate (CAS: 877309-59-6) in a cool, dry p...
What regulatory guidelines apply to 6-Bromo[1,3]thiazolo[5,4-b]pyridin-2-amine (CAS: 1160791-13-8)?
6-Bromo[1,3]thiazolo[5,4-b]pyridin-2-amine (CAS: 1160791-13-8) is subject to the...
Is (2S,3S)-2-Ammonio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate (CAS: 23651-95-8) safe?
(2S,3S)-2-Ammonio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate (CAS: 23651-95-8) ...
What are the physical and chemical properties of 7-bromo-3-methyl-3,4-dihydroquinazolin-4-one (CAS: 1293987-84-4)?
7-Bromo-3-methyl-3,4-dihydroquinazolin-4-one is a solid with a crystalline form....
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











![tert-butyl 8-benzyl-2,8-diazaspiro[4.5]decane-2-carboxylate structure tert-butyl 8-benzyl-2,8-diazaspiro[4.5]decane-2-carboxylate structure](https://static.chemtradehub.com/structs/336/336191-16-3-bb55.webp)
![N-[2-(2-Pyridinyl)ethyl]-1-propanamine structure N-[2-(2-Pyridinyl)ethyl]-1-propanamine structure](https://static.chemtradehub.com/structs/554/55496-57-6-22b4.webp)

