Review




Structured Review

Verlag GmbH primer in density functional theory
Primer In Density Functional Theory, supplied by Verlag GmbH, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/density+density+correlation+function/a+primer+in+density+functional+theory/pm26374016-240-0-15
Average 90 stars, based on 1 article reviews
primer in density functional theory - by Bioz Stars, 2026-09
90/100 stars

Images

Related Articles

Functional Assay:

Article Title: Stability of 2',3' and 3',5' cyclic nucleotides in formamide and in water: a theoretical insight into the factors controlling the accumulation of nucleic acid building blocks in a prebiotic pool.
Article Snippet: .. C. Fiolhais, F. Nogueira and M. A. Marques, Primer in Density Functional Theory, Springer Verlag, Berlin, 2010. ..

Article Title: Ionic diffusion and proton transfer in aqueous solutions of alkali metal salts.
Article Snippet: We report on a series of ab initio molecular dynamics investigations on LiCl, NaCl, and KCl aqueous solutions under the effect of static electric fields.. We have found that although at low-tomoderate field intensity regimes the well-known sequence of cationic mobilities μ(K+) > μ(Na+) > μ(Li+) (i.e., the bigger the cation the higher the mobility) is recovered, from intense field strengths this intuitive rule is no longer verified.. In fact, the field-induced water molecular dissociations lead to more complex phenomena regulating the standard migration properties of the simplest monovalent cations.

Article Title: Toward a QUBO-Based Density Matrix Electronic Structure Method.
Article Snippet: Density matrix electronic structure theory is used in many quantum chemistry methods to “alleviate” the computational cost that arises from directly using wave functions.. Although density matrix based methods are computationally more efficient than wave function based methods, significant computational effort is involved.. Because the Schrödinger equation needs to be solved as an eigenvalue problem, the time-to-solution scales cubically with the system size in mean-field type approaches such as Hartree−Fock and density functional theory and is solved as many times in order to reach charge or field self-consistency.

Article Title: Communication: Testing and using the Lewin-Lieb bounds in density functional theory.
Article Snippet: .. Fiolhais, F. Nogueira, and M. Marques, A Primer in Density Functional Theory (Springer-Verlag, New York, 2003). ..

Article Title: Hydration effects on the electronic properties of eumelanin building blocks.
Article Snippet: Hydration effects on the electronic properties of eumelanin building blocks Leonardo Bruno Assis Oliveira, Tertius L. Fonseca, Benedito J. Costa Cabral, , Kaline Coutinho, and Sylvio Canuto Citation: The Journal of Chemical Physics 145, 084501 (2016); doi: 10.1063/1.4961147 View online: http://dx.doi.org/10.1063/1.4961147 View Table of Contents: http://aip.scitation.org/toc/jcp/145/8 Published by the American Institute of Physics Hydration effects on the electronic properties of eumelanin building blocks Leonardo Bruno Assis Oliveira,1,2,3 Tertius L. Fonseca,1 Benedito J. Costa Cabral,4,a) Kaline Coutinho,5 and Sylvio Canuto5 1Instituto de Física da Universidade Federal de Goiás, 74690-900 Goiânia, GO, Brazil 2Departamento de Física - CEPAE, Universidade Federal de Goiás, 74690-900 Goiânia, GO, Brazil 3Escola de Ciências Exatas e da Computação, Pontifícia Universidade Católica de Goiás, 74605-010 Goiânia, GO, Brazil 4Grupo de Física Matemática da Universidade de Lisboa and Departamento de Química e Bioquímica, Faculdade de Ciências, Universidade de Lisboa, 1749-016 Lisboa, Portugal 5Instituto de Física da Universidade de São Paulo, CP 66318, 05314-970 São Paulo, SP, Brazil (Received 8 May 2016; accepted 4 August 2016; published online 22 August 2016) Theoretical results for the electronic properties of eumelanin building blocks in the gas phase and water are presented.. The building blocks presently investigated include the monomeric species DHI (5,6-dihydroxyindole) or hydroquinone (HQ), DHICA (5,6-dihydroxyindole-2-carboxylic acid), indolequinone (IQ), quinone methide (MQ), two covalently bonded dimers [HM ≡ HQ +MQ and IM ≡ IQ +MQ ], and two tetramers [HMIM ≡ HQ + IM, IMIM ≡ IM + IM ].. The electronic properties in water were determined by carrying out sequential Monte Carlo/time dependent density functional theory calculations.

Article Title: The control of electron quantum trajectories on the high-order harmonic generation of CO and N 2 molecules in the presence of a low frequency field.
Article Snippet: The control of electron quantum trajectories on the high-order harmonic generation of CO and N2 molecules in the presence of a low frequency field A. M. Koushki, R. Sadighi-Bonabi, M. Mohsen-Nia, and E. Irani Citation: The Journal of Chemical Physics 148, 144306 (2018); doi: 10.1063/1.5018819 View online: https://doi.org/10.1063/1.5018819 View Table of Contents: http://aip.scitation.org/toc/jcp/148/14 Published by the American Institute of Physics Articles you may be interested in Entangled trajectories Hamiltonian dynamics for treating quantum nuclear effects The Journal of Chemical Physics 148, 144106 (2018); 10.1063/1.5022573 MCTDH on-the-fly: Efficient grid-based quantum dynamics without pre-computed potential energy surfaces The Journal of Chemical Physics 148, 134116 (2018); 10.1063/1.5024869 Solitonic natural orbitals The Journal of Chemical Physics 148, 134120 (2018); 10.1063/1.5023281 Dissociation cross section for high energy O2–O2 collisions The Journal of Chemical Physics 148, 144305 (2018); 10.1063/1.5020125 Committor of elementary reactions on multistate systems The Journal of Chemical Physics 148, 134107 (2018); 10.1063/1.5007032 A walk through the approximations of ab initio multiple spawning The Journal of Chemical Physics 148, 134110 (2018); 10.1063/1.5022877 THE JOURNAL OF CHEMICAL PHYSICS 148, 144306 (2018) The control of electron quantum trajectories on the high-order harmonic generation of CO and N2 molecules in the presence of a low frequency field A. M. Koushki,1,2,a) R. Sadighi-Bonabi,3 M. Mohsen-Nia,1 and E. Irani4 1Department of Physical Chemistry, Faculty of Chemistry, University of Kashan, P. O.. Box 87317-51167, Kashan, Iran 2Photonics and Quantum Technologies Research School, Nuclear Science and Technology Research Institute, Tehran, Iran 3Department of Physics, Sharif University of Technology, Tehran, Iran 4Department of Physics, Faculty of Basic Science, Tarbiat Modaress University, Tehran, Iran (Received 10 December 2017; accepted 15 March 2018; published online 9 April 2018) In the present work, an efficient method is theoretically investigated for extending high-order harmonics and ultrashort attosecond pulse generation in N2 and CO molecules by using the time-dependent density functional theory approach.. Our results show that by utilizing chirped laser field in the presence of a low frequency field, not only is the harmonic cutoff extended remarkably but also the single short quantum trajectory is selected to contribute to the harmonic spectra.

Article Title: Liquid methanol under a static electric field.
Article Snippet: Liquid methanol under a static electric field Giuseppe Cassone, Paolo V. Giaquinta, Franz Saija, and A. Marco Saitta Citation: The Journal of Chemical Physics 142, 054502 (2015); doi: 10.1063/1.4907010 View online: http://dx.doi.org/10.1063/1.4907010 View Table of Contents: http://scitation.aip.org/content/aip/journal/jcp/142/5?ver=pdfcov Published by the AIP Publishing Articles you may be interested in Hydrogen bonded structure, polarity, molecular motion and frequency fluctuations at liquid-vapor interface of a water-methanol mixture: An ab initio molecular dynamics study J. Chem.. Phys.. 141, 134703 (2014); 10.1063/1.4896233 Born-Oppenheimer molecular dynamics and electronic properties of chlorophyll-c2 in liquid methanol J. Chem.

Article Title: Effect of ensemble generalization on the highest-occupied Kohn-Sham eigenvalue.
Article Snippet: .. 5A Primer in Density Functional Theory, edited by C. Fiolhais, F. Nogueira, and M. Marques (Springer-Verlag, Berlin-Heidelberg, 2003). ..



Similar Products

93
Genovis Inc density density correlation function
Density Density Correlation Function, supplied by Genovis Inc, used in various techniques. Bioz Stars score: 93/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/density+density+correlation+function/OpeRATOR+Lyophilized/pmc12095043__41586_2025_8894_MOESM1_ESM-303-13-19
Average 93 stars, based on 1 article reviews
density density correlation function - by Bioz Stars, 2026-09
93/100 stars
  Buy from Supplier

93
Genovis Inc method dynamics qm correlation function initial density operator lsc ivr f lsc ivr equation
Method Dynamics Qm Correlation Function Initial Density Operator Lsc Ivr F Lsc Ivr Equation, supplied by Genovis Inc, used in various techniques. Bioz Stars score: 93/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/density+density+correlation+function/OpeRATOR+Lyophilized/pm40314260-100-0-7
Average 93 stars, based on 1 article reviews
method dynamics qm correlation function initial density operator lsc ivr f lsc ivr equation - by Bioz Stars, 2026-09
93/100 stars
  Buy from Supplier

90
Dornheim Medical Images linear-response time-dependent density functional theory approach to warm dense matter with adiabatic exchange-correlation kernels
Linear Response Time Dependent Density Functional Theory Approach To Warm Dense Matter With Adiabatic Exchange Correlation Kernels, supplied by Dornheim Medical Images, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/density+density+correlation+function/linear+response+time+dependent+density+functional+theory+approach+to+warm+dense+matter+with+adiabatic+exchange+correlation+kernels/10__1103_slash_physrevresearch__6__023219-397-10-11
Average 90 stars, based on 1 article reviews
linear-response time-dependent density functional theory approach to warm dense matter with adiabatic exchange-correlation kernels - by Bioz Stars, 2026-09
90/100 stars
  Buy from Supplier

90
Molecular Dynamics Inc calculations of density-density correlation functions
Calculations Of Density Density Correlation Functions, supplied by Molecular Dynamics Inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/density+density+correlation+function/calculations+of+density+density+correlation+functions/pmc07583983-27-8-0
Average 90 stars, based on 1 article reviews
calculations of density-density correlation functions - by Bioz Stars, 2026-09
90/100 stars
  Buy from Supplier

90
Accuray Radiotherapy density-functional theory exchange−correlation functionals
Density Functional Theory Exchange−Correlation Functionals, supplied by Accuray Radiotherapy, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/density+density+correlation+function/density+functional+theory+exchange+correlation+functionals/pm23841757-101-21-19
Average 90 stars, based on 1 article reviews
density-functional theory exchange−correlation functionals - by Bioz Stars, 2026-09
90/100 stars
  Buy from Supplier

90
Verlag GmbH orbital-dependent functionals for the exchange-correlation energy: a third generation of density functionals
Orbital Dependent Functionals For The Exchange Correlation Energy: A Third Generation Of Density Functionals, supplied by Verlag GmbH, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/density+density+correlation+function/orbital+dependent+functionals+for+the+exchange+correlation+energy++a+third+generation+of+density+functionals/pm21895172-352-12-30
Average 90 stars, based on 1 article reviews
orbital-dependent functionals for the exchange-correlation energy: a third generation of density functionals - by Bioz Stars, 2026-09
90/100 stars
  Buy from Supplier

90
Snijders Scientific density-functional-theory response-property calculations with accurate exchange-correlation potentials
Density Functional Theory Response Property Calculations With Accurate Exchange Correlation Potentials, supplied by Snijders Scientific, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/density+density+correlation+function/time+dependent+density+functional+theory/10__1002_slash_qua__21092-110-21-10
Average 90 stars, based on 1 article reviews
density-functional-theory response-property calculations with accurate exchange-correlation potentials - by Bioz Stars, 2026-09
90/100 stars
  Buy from Supplier

90
TURBOMOLE GmbH density functional theory svp basis set b3-lyp hybrid correlation-exchange functional turbomole 5.6
Density Functional Theory Svp Basis Set B3 Lyp Hybrid Correlation Exchange Functional Turbomole 5.6, supplied by TURBOMOLE GmbH, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/density+density+correlation+function/density+functional+theory+svp+basis+set+b3+lyp+hybrid+correlation+exchange+functional+turbomole+5+6/pm14677931-14-67-66
Average 90 stars, based on 1 article reviews
density functional theory svp basis set b3-lyp hybrid correlation-exchange functional turbomole 5.6 - by Bioz Stars, 2026-09
90/100 stars
  Buy from Supplier

90
PhaseSpace Inc density correlation function
Density Correlation Function, supplied by PhaseSpace Inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/density+density+correlation+function/density+correlation+function/pm11970597-133-2-3
Average 90 stars, based on 1 article reviews
density correlation function - by Bioz Stars, 2026-09
90/100 stars
  Buy from Supplier

Image Search Results