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Density functional theory
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131	THE JOURNAL OF CHEMICAL PHYSICS 135, Time-dependent density functional theory based Ehrenfest dynamics Fan Wang,1,2 Chi Yung Yam,2 LiHong Hu,2,3 and GuanHua Chen2,a) 1 Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2011-11-17 00:30:44 Theoretical chemistry Computational chemistry Computational physics Atomic physics Time-dependent density functional theory Hartree–Fock method Density functional theory Molecular dynamics Matrix Chemistry Physics Quantum chemistry
132	PHYSICAL REVIEW B 83, 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
133	THE UNIVERSITY OF HONG KONG Department of Chemistry and Strategic Theme on Computational Sciences JOINT SEMINAR Multiscale Modeling of Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2009-06-02 23:52:00 Spintronics Chemistry Exciton Quantum electronics Quantum dot Density functional theory Delocalized electron Physics Condensed matter physics Quasiparticles
134	Time-dependent density functional theory for quantum transport Yanho Kwok, Yu Zhang, and GuanHua Chen∗ Department of Chemistry, The University of Hong Kong (Dated: March 22, 2013) Throughout the last few decades, the r Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2015-04-22 02:27:57 Density functional theory Quantum mechanics Partial differential equations Equations Time-dependent density functional theory Schrödinger equation Dirac delta function Relaxation Runge–Gross theorem Physics Chemistry Mathematical analysis
135	First-Principles Method for Open Electronic Systems Xiao Zheng and GuanHua Chen∗ Department of Chemistry, The University of Hong Kong, Hong Kong, China (Dated: September 29, arXiv:physicsv1 4 Feb 2005 Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2010-12-19 08:35:05 Quantum mechanics Density functional theory Physical quantity Electron density Relaxation Time-dependent density functional theory Physics Chemistry Quantum chemistry
136	Article pubs.acs.org/JACS Design of a Metal−Organic Framework with Enhanced Back Bonding for Separation of N2 and CH4 Kyuho Lee,†,‡,§,◆ William C. Isley, III,‡,∥,◆ Allison L. Dzubak,‡,∥,◆ Pragya Verm Add to Reading List Source URL: alchemy.cchem.berkeley.edu Language: English - Date: 2014-01-21 21:55:07 Molecular physics Theoretical chemistry Atomic physics Crystal Adsorption Density functional theory Molecular orbital Atomic orbital Chemical bond Chemistry Quantum chemistry Chemical bonding
137	Max Planck Institute of Microstructure Physics Theory Department Development of the Elk LAPW Code J.K. Dewhurst, S. Sharma Elk is an all-electron full-potential linearised augmented plane-wave (LAPW) code for Add to Reading List Source URL: www2.mpi-halle.mpg.de Language: English - Date: 2011-11-07 04:21:53 Science Computational chemistry Quantum chemistry Computational physics Theoretical chemistry Crystal Local-density approximation Time-dependent density functional theory Octopus Chemistry Physics Density functional theory
138	Isolated metal molecules for hydrogen storage: predicted MH12 species Add to Reading List Source URL: www.iphe.net Language: English - Date: 2011-02-16 17:21:59 Computational chemistry Atomic physics Hartree–Fock method Multi-configurational self-consistent field Gaussian Basis set Density functional theory Chemical bond Hybrid functional Chemistry Theoretical chemistry Quantum chemistry
139	Max Planck Institute for Microstructure Physics Theory Department ANALYSIS AND CONTROL OF ELECTRON DYNAMICS K. Krieger, M. Hellgren, M. Odashima, D. Nitsche, A. Castañeda Medina In the mid eighties, Runge and Gross dev Add to Reading List Source URL: www2.mpi-halle.mpg.de Language: English - Date: 2011-11-03 04:26:30 Density functional theory Quantum chemistry Theoretical chemistry Time-dependent density functional theory Quantum dot Electron Laser Carbon nanotube Anthony E. Siegman Physics Chemistry Emerging technologies
140	PHYSICAL REVIEW B 75, 195127 共2007兲 Time-dependent density-functional theory for open systems Xiao Zheng,1 Fan Wang,1 Chi Yung Yam,1 Yan Mo,1 and GuanHua Chen1,2,* 1Department Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2010-12-19 08:35:05 Runge–Gross theorem Current density Baselines of the Chinese territorial sea Physics Density functional theory Relaxation

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