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Density functional theory
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#	Item
161	Chemical Physics Letters[removed]–321 www.elsevier.com/locate/cplett Linear regression correction to ﬁrst principle theoretical calculations – Improved descriptors and enlarged training set Xue-Mei Duan a, Zh Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2010-12-19 08:35:07 Theoretical chemistry Chemical bonding Computational chemistry Atomic physics Hybrid functional Density functional theory Electronic correlation Basis set Resonance Chemistry Physics Quantum chemistry
162	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
163	Time-dependent density functional theory quantum transport simulation in nonorthogonal basis Yan Ho Kwok, Hang Xie, Chi Yung Yam, Xiao Zheng, and Guan Hua Chen Citation: The Journal of Chemical Physics 139, [removed]) Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2013-12-30 08:12:19
164	8514 J. Phys. Chem. A 2004, 108, [removed]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
165	PHYSICAL REVIEW B 87, [removed]First-principles time-dependent quantum transport theory Yu Zhang, Shuguang Chen, and GuanHua Chen* Department of Chemistry, The University of Hong Kong, Hong Kong, China (Received 21 Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2013-04-11 11:00:48 Density functional theory Quantum chemistry Theoretical chemistry Time-dependent density functional theory Chemistry Physics Computational chemistry
166	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
167	Chemical Physics Letters[removed]–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
168	View Online PCCP Dynamic Article Links Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2011-08-31 09:11:14 Time-dependent density functional theory Runge–Gross theorem Analytic function Kohn–Sham equations Anthony E. Siegman Chemistry Density functional theory Physics
169	Max Planck Institute of Microstructure Physics Theory Department Density functional theory of phonon-driven superconductivity A. Linscheid, A. Sanna, E.K.U. Gross Add to Reading List Source URL: www2.mpi-halle.mpg.de Language: English - Date: 2013-06-04 02:35:58 Spintronics Superconductivity Quantum phases Quark matter Crystal Density functional theory Fermi surface Cooper pair Fermi level Physics Condensed matter physics Matter
170	Max Planck Institute of Microstructure Physics Theory Department Optical properties of solids S. Sharma, K. Dewhurst, A. Sanna Add to Reading List Source URL: www2.mpi-halle.mpg.de Language: English - Date: 2013-06-11 06:58:12 Physical quantities Computational physics Spintronics Electricity Exciton Time-dependent density functional theory Bethe–Salpeter equation Dielectric Physics Chemistry Quasiparticles

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