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Density functional theory
Results: 328

#	Item
141	THE JOURNAL OF CHEMICAL PHYSICS 126, 144101 共2007兲 Improving the accuracy of density-functional theory calculation: The genetic algorithm and neural network approach Hui Li, LiLi Shi, Min Zhang, and Zhongmin Sua兲 Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2010-12-19 08:35:06
142	Max Planck Institute of Microstructure Physics Theory Department Quantum Transport A. Zacarias, E. Khosravi, D. Nitsche, K.J. Pototsky Add to Reading List Source URL: www2.mpi-halle.mpg.de Language: English - Date: 2011-11-07 04:25:59 Physics Nanotechnology Density functional theory Coulomb blockade
143	View Online / Journal Homepage / Table of Contents for this issue Chem Soc Rev Dynamic Article Links Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2012-07-06 06:51:09 Computational chemistry Theoretical chemistry Quantum chemistry Matrix theory Matrices Matrix Hartree–Fock method Diagonalizable matrix Density functional theory Algebra Chemistry Linear algebra
144	Front. Phys. DOI[removed]s11467[removed]REVIEW ARTICLE Time-dependent density functional theory for quantum transport Yanho Kwok, Yu Zhang, GuanHua Chen† Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2014-04-07 09:35:56 Density functional theory Equations Quantum chemistry Theoretical chemistry Time-dependent density functional theory Schrödinger equation Electronic band structure Current density Dirac delta function Physics Chemistry Mathematical analysis
145	JOURNAL OF CHEMICAL PHYSICS VOLUME 119, NUMBER 17 1 NOVEMBER 2003 Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2010-12-19 08:35:06 Computational chemistry Density functional theory Quantum chemistry Theoretical chemistry Time-dependent density functional theory Matrix Perturbation theory Chemistry Physics Science
146	doi:[removed]j.cplett[removed] Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2010-12-19 08:35:06 Density functional theory Hybrid functional Neuroscience Physics Cybernetics Gaussian Synaptic weight Backpropagation Neural networks Science Computational neuroscience
147	PHYSICAL REVIEW B 83, [removed]Time-dependent versus static quantum transport simulations beyond linear response ChiYung Yam,1,2 Xiao Zheng,1 GuanHua Chen,1 Yong Wang,2 Thomas Frauenheim,2 and Thomas A. Niehaus3,* Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2011-08-31 09:30:33 Computational chemistry Time-dependent density functional theory Chemistry Physics Density functional theory
148	JOURNAL OF CHEMICAL PHYSICS VOLUME 121, NUMBER[removed]OCTOBER 2004 Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2010-12-19 08:35:06 Computational chemistry Quantum chemistry Atomic physics Density functional theory Hybrid functional Hartree–Fock method Basis set Ab initio quantum chemistry methods Electronic correlation Chemistry Physics Theoretical chemistry
149	PHYSICAL REVIEW B 68, 153105 共2003兲 Linear-scaling time-dependent density-functional theory ChiYung Yam, Satoshi Yokojima,* and GuanHua Chen† Department of Chemistry, The University of Hong Kong, Pokfulam Road, Ho Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2010-12-19 08:35:05 Quantum chemistry Time-dependent density functional theory Density functional theory Matrix Computational chemistry
150	Molecular Simulation, Vol[removed]), 15 January 2004, pp. 9–15 A Combined First-principles Calculation and Neural Networks Correction Approach for Evaluating Gibbs Energy of Formation XIUJUNG WANG, LIHONG HU, LAIHO WONG Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2010-12-19 08:35:05 Science Neural networks Theoretical chemistry Density functional theory Hybrid functional Artificial neural network Computational chemistry Gibbs free energy Chemistry Computational neuroscience Physics

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