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Density functional theory
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121	Couverture book abstracts MMS... Add to Reading List Source URL: www.mmsnf.org Language: English - Date: 2015-04-03 07:57:26 Nuclear materials Nuclear technology Nuclear fuels Non-stoichiometric compound Density functional theory G with stroke Uranium Plutonium Chemistry Actinides Chemical elements
122	Theory – W. ThielResearch Area “Ab Initio Methods” (W. Thiel) Add to Reading List Source URL: www.kofo.mpg.de Language: English - Date: 2014-11-10 05:45:58 Coupled cluster Semi-empirical quantum chemistry method Multireference configuration interaction ACES Configuration interaction Crystal Density functional theory Hybrid functional MNDO Chemistry Computational chemistry Ab initio quantum chemistry methods
123	8514 J. Phys. Chem. A 2004, 108, Improving the Accuracy of Density-Functional Theory Calculation: The Statistical Correction Approach Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2010-12-19 08:35:05 Theoretical chemistry Chemical bonding Density functional theory Hybrid functional Energy minimization Molecular orbital Quantum chemistry composite methods Chemistry Computational chemistry Quantum chemistry
124	Functional Mixed Effects Spectral Analysis Robert T. Krafty, Martica Hall and Wensheng Guo* University of Pittsburgh, Pittsburgh, Pennsylvania, U.S.A University of Pennsylvania, Philadelphia, Pennsylvania, U.S.A. Add to Reading List Source URL: www.statistics.gov.hk Language: English* - Date: 2013-08-22 04:39:21 Signal processing Ordinal number Time series Heart rate variability Best linear unbiased prediction Spectral density Random effects model Statistics Estimation theory Time series analysis
125	Time-dependent density functional theory for open systems with a positivitypreserving decomposition scheme for environment spectral functions RuLin Wang, Xiao Zheng, YanHo Kwok, Hang Xie, GuanHua Chen, and ChiYung Yam Ci Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2015-04-21 18:39:15 Computational chemistry Density functional theory Quantum chemistry Theoretical chemistry Time-dependent density functional theory Relaxation Graphene Chemistry Physics Quantum mechanics
126	PHYSICAL REVIEW B 76, 045114 共2007兲 Linear scaling time-dependent density-functional tight-binding method for absorption spectra of large systems Fan Wang, Chi Yung Yam, and GuanHua Chen* Department of Chemistry, Th Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2010-12-19 08:35:07 Computational chemistry Quantum chemistry Theoretical chemistry Matrix theory Numerical linear algebra Matrix Time-dependent density functional theory Eigenvalues and eigenvectors Diagonalizable matrix Algebra Mathematics Linear algebra
127	32ème forum ORAP F R O M R E S E AR C H T O I N D U S T R Y 10 octobre 2013 – Maison de la Simulation, Saclay, France ELECTRONIC STRUCTURE CALCULATIONS Add to Reading List Source URL: www.irisa.fr Language: English - Date: 2013-10-14 08:00:36 Theoretical chemistry Quantum chemistry Computational chemistry Computational physics Kohn–Sham equations Schrödinger equation Electron Eigenvalues and eigenvectors Time-dependent density functional theory Physics Chemistry Density functional theory
128	Chapter 2 Quantum Transport Simulations Based on Time Dependent Density Functional Theory Thomas A. Niehaus and GuanHua Chen Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2012-10-15 23:42:18 Quantum chemistry Theoretical chemistry Charge carriers Quantum mechanics Electron Kohn–Sham equations Runge–Gross theorem Time-dependent density functional theory Octopus Physics Chemistry Density functional theory
129	Chemical Physics Letters–130 www.elsevier.com/locate/cplett Neural network correction for heats of formation with a larger experimental training set and new descriptors Xue-Mei Duan a, Zhen-Hua Li a,b, G Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2010-12-19 08:35:09 Computational chemistry Density functional theory Hybrid functional Basis set Quantum chemistry composite methods Chemistry Theoretical chemistry Quantum chemistry
130	PDF Document Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2011-09-01 06:04:46 Computational physics Quantum chemistry Theoretical chemistry Density functional theory Time-dependent density functional theory Hartree–Fock method Matrix Chemistry Physics Computational chemistry

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