Excitation energies from ground-state density-functionals by means of generator coordinates
Literature Information
A. B. F. da Silva, K. Capelle
The generator-coordinate method is a flexible and powerful reformulation of the variational principle. Here we show that by introducing a generator coordinate in the Kohn–Sham equation of density-functional theory, excitation energies can be obtained from ground-state density functionals. As a viability test, the method is applied to ground-state energies and various types of excited-state energies of atoms and ions from the He and the Li isoelectronic series. Results are compared to a variety of alternative DFT-based approaches to excited states, in particular time-dependent density-functional theory with exact and approximate potentials.
Related Literature
Synchronous, time resolved, diffuse reflectance FT-IR, energy dispersive EXAFS (EDE) and mass spectrometric investigation of the behaviour of Rh catalysts during NO reduction by CO
Mark A. Newton, Bhrat Jyoti, Andrew J. Dent, Steven G. Fiddy
DOI: 10.1039/B405694A
Thermally stable macroporous zirconium phosphates with supermicroporous walls: a self-formation phenomenon of hierarchy
Tie-Zhen Ren, Zhong-Yong Yuan, Bao-Lian Su
DOI: 10.1039/B410763B
The Sonogashira coupling reaction catalyzed by ultrafine nickel(0) powder
Pinhua Li, Yicheng Zhang
DOI: 10.1039/B314246A
Catalyst surface characterization in microfabricated reactors using pulse chemisorption
Martin A. Schmidt, Klavs F. Jensen
DOI: 10.1039/B410078F
A simple copper salt catalysed the coupling of imidazole with arylboronic acids in protic solvent
Jing-Bo Lan, Li Chen, Xiao-Qi Yu, Jing-Song You, Ru-Gang Xie
DOI: 10.1039/B307734A
A facile chemical route to semiconductor metal sulfidenanocrystal superlattices
Zhaoping Liu, Jianbo Liang, Dan Xu, Jun Lu, Yitai Qian
DOI: 10.1039/B409825K
Synthesis and photocleavage of a new dimeric bis(o-nitrobenzyl) diether tether
Nandita Madhavan, Mary S. Gin
DOI: 10.1039/B408482A
Polyhedral monocarbaborane chemistry. Carboxylic acid derivatives of the [closo-2-CB9H10]− anion
Andreas Franken, Colin A. Kilner, John D. Kennedy
DOI: 10.1039/B311853N
Indium sulfide nanorods from single-source precursor
Mohammmad Afzaal, Mohammad A. Malik, Paul O'Brien
DOI: 10.1039/B313116E
Adduct formation by photo-induced electron transfer between photo-oxidising Ru(ii) complexes and tryptophan
Etienne Gicquel, Arnaud Boisdenghien, Eric Defrancq, Cécile Moucheron, Andrée Kirsch-De Mesmaeker
DOI: 10.1039/B411686K
You might also like
What industries use 4-(4-tert-Butylphenyl)-1H-pyrazol-3-amine (CAS: 1015845-73-4)?
4-(4-tert-Butylphenyl)-1H-pyrazol-3-amine finds applications in various industri...
What industries use H3TATAB (CAS: 63557-10-8)?
H3TATAB is used in the pharmaceutical industry for the synthesis of certain orga...
What are the main uses of 1-Ethyl-3-fluorobenzene (CAS: 696-39-9)?
1-Ethyl-3-fluorobenzene (CAS: 696-39-9) is primarily used as a precursor in the ...
What are the main uses of 1-(tert-Butoxycarbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CAS: 851484-94-1)?
1-(tert-Butoxycarbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is prim...
What are the physical and chemical properties of 1-Cyclobutyl-4-piperidinone (CAS: 359880-05-0)?
1-Cyclobutyl-4-piperidinone (CAS: 359880-05-0) is a colorless or white crystalli...
What is Pyridine-2,6-dicarboxylic acid mono-tert-butyl ester (CAS: 575433-76-0)?
Pyridine-2,6-dicarboxylic acid mono-tert-butyl ester (CAS: 575433-76-0) is a che...
What is the market or research trend for 2,3-Difluorophenylalanine (CAS: 236754-62-4)?
The market for 2,3-Difluorophenylalanine (CAS: 236754-62-4) is growing with incr...
How is (2-Hydroxy-1-naphthyl)boronic acid (CAS: 898257-48-2) typically synthesized?
(2-Hydroxy-1-naphthyl)boronic acid can be synthesized through the reduction of 2...
What are the physical and chemical properties of tert-Butyl (5-bromo-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)carbamate (CAS: 1315351-28-0)?
This compound is a crystalline solid with a molecular weight of approximately 52...
Are there alternatives to 5,7-Dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl beta-D-glucopyranoside (CAS: 19833-12-6) in synthesis?
While 5,7-Dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl beta-D-gluc...
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.













![[4-(Hydroxymethyl)phenyl]acetic acid structure [4-(Hydroxymethyl)phenyl]acetic acid structure](https://static.chemtradehub.com/structs/734/73401-74-8-5a54.webp)
