An economic prediction of the finer resolution level wavelet coefficients in electronic structure calculations
Literature Information
Szilvia Nagy, János Pipek
In wavelet based electronic structure calculations, introducing a new, finer resolution level is usually an expensive task, this is why often a two-level approximation is used with very fine starting resolution level. This process results in large matrices to calculate with and a large number of coefficients to be stored. In our previous work we have developed an adaptively refined solution scheme that determines the indices, where the refined basis functions are to be included, and later a method for predicting the next, finer resolution coefficients in a very economic way. In the present contribution, we would like to determine whether the method can be applied for predicting not only the first, but also the other, higher resolution level coefficients. Also the energy expectation values of the predicted wave functions are studied, as well as the scaling behaviour of the coefficients in the fine resolution limit.
Related Literature
Experimental observation of C60 LUMO splitting in the C602− dianions due to the Jahn–Teller effect. Comparison with the C60˙− radical anions
Dmitri V. Konarev, Alexey V. Kuzmin, Sergey V. Simonov, Evgeniya I. Yudanova, Salavat S. Khasanov, Gunzi Saito, Rimma N. Lyubovskaya
DOI: 10.1039/C3CP44359K
Efficient solar water oxidation using photovoltaic devices functionalized with earth-abundant oxygen evolving catalysts
Vito Cristino, Serena Berardi, Stefano Caramori, Roberto Argazzi, Stefano Carli, Laura Meda, Alessandra Tacca, Carlo Alberto Bignozzi
DOI: 10.1039/C3CP52237G
Insight into the mechanism of carbon steel corrosion under aerobic and anaerobic conditions
Y. El Mendili, A. Abdelouas, J.-F. Bardeau
DOI: 10.1039/C3CP50853F
Conformational disorder in energy transfer: beyond Förster theory
Tammie Nelson, Sebastian Fernandez-Alberti, Adrian E. Roitberg, Sergei Tretiak
DOI: 10.1039/C3CP50857A
Self-assembled G-quadruplex nanostructures: AFM and voltammetric characterization
Ana-Maria Chiorcea-Paquim, Paulina Viegas Santos, Ramon Eritja, Ana Maria Oliveira-Brett
DOI: 10.1039/C3CP50866H
An extrapolation method for the efficient calculation of molecular response properties within Born–Oppenheimer molecular dynamics
DOI: 10.1039/C3CP50204J
Improving the antifouling property of polysulfone ultrafiltration membrane by incorporation of isocyanate-treated graphene oxide
Haiyang Zhao, Liguang Wu, Zhijun Zhou, Lin Zhang, Huanlin Chen
DOI: 10.1039/C3CP50955A
Intramolecular hydrogen-bonding activation in cysteines: a new effective radical scavenger
Luisa Haya, Iñaki Osante, Ana M. Mainar, Carlos Cativiela, Jose S. Urieta
DOI: 10.1039/C3CP50743B
You might also like
What are the main uses of 1H-Indazole-6-carbonitrile (CAS: 141290-59-7)?
1H-Indazole-6-carbonitrile finds applications in pharmaceuticals, where it serve...
How should waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) be handled?
Waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) should be collecte...
What industries use Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide (CAS: 68291-98-5)?
Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide is primarily used in pharmac...
Are there alternatives to Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxylate (CAS: 741709-66-0) in synthesis?
Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxyla...
How should waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) be handled?
Waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) should be manage...
What is 6-Formyl-2-pyridinecarboxylic acid (CAS: 499214-11-8)?
6-Formyl-2-pyridinecarboxylic acid is an organic compound with the molecular for...
What is the market or research trend for 3-(3,4-dimethoxyphenyl)-2,5-dimethyl-N-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CAS: 900874-91-1)?
Research trends for this compound indicate a focus on its potential applications...
How is 9H-Tribenzo[b,d,f]azepine (CAS: 29875-73-8) typically synthesized?
9H-Tribenzo[b,d,f]azepine is typically synthesized via a multi-step process invo...
How is 1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid (CAS: 1797982-51-4) typically synthesized?
1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxyli...
How should waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: 671820-52-3) be handled?
Waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: ...
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.














