Search results for "pseudopotential"

Hits ?▲	Authors	Title	Venue	Year	Link	Author keywords
2	Eugene S. Kadantsev, M. J. Stott	Parallel Implementation of Density Functional Theory within the Real Space Pseudopotential Approach.	HPCS	2005	DBLP DOI BibTeX RDF
2	Wibke Sudholt, Kim Baldridge, David Abramson, Colin Enticott, Slavisa Garic	Applying Grid Computing to the Parameter Sweep of a Group Difference Pseudopotential.	International Conference on Computational Science	2004	DBLP DOI BibTeX RDF
1	H. Dixit, R. Saniz, D. Lamoen, B. Partoens	Accurate pseudopotential description of the GW bandstructure of ZnO.	Computer Physics Communications	2011	DBLP DOI BibTeX RDF
1	Eric J. Bylaska, Kiril Tsemekhman, Scott B. Baden, John H. Weare, Hannes Jónsson	Parallel implementation of gamma-point pseudopotential plane-wave DFT with exact exchange.	Journal of Computational Chemistry	2011	DBLP DOI BibTeX RDF
1	Long Wang, Yue Wu, Weile Jia, Weiguo Gao, Xuebin Chi, Lin-Wang Wang	Large scale plane wave pseudopotential density functional theory calculations on GPU clusters.	SC	2011	DBLP DOI BibTeX RDF
1	Chao Yang, Juan C. Meza, Byounghak Lee, Lin-Wang Wang	KSSOLV—a MATLAB toolbox for solving the Kohn-Sham equations.	ACM Trans. Math. Softw.	2009	DBLP DOI BibTeX RDF	Kohn-Sham equations, Planewave discretization, direct constrained minimization (DCM), electronic structure calculation, nonlinear eigenvalue problem, pseudopotential, self-consistent field iteration (SCF), density functional theory (DFT)
1	Shruba Gangopadhyay, Artëm E. Masunov, Eliza Poalelungi, Michael N. Leuenberger	Prediction of Exchange Coupling Constant for Mn12 Molecular Magnet Using Dft+U.	ICCS	2009	DBLP DOI BibTeX RDF	DFT+U, Heisenberg exchange constant, Molecular magnet, Magnetic Wheel, molecular spintronics, quantum computing
1	Dawn M. Shaw, Michael Odelius, John S. Tse	Utility of High Performance Computing Facilities for the Calculation of the Theoretical X-ray Absorption Spectra of Solids.	HPCS	2007	DBLP DOI BibTeX RDF
1	Roberto Flores-Moreno, Rodrigo J. Alvarez-Mendez, Alberto Vela, Andreas M. Köster	Half-numerical evaluation of pseudopotential integrals.	Journal of Computational Chemistry	2006	DBLP DOI BibTeX RDF
1	Christoph Van Wüllen	Numerical instabilities in the computation of pseudopotential matrix elements.	Journal of Computational Chemistry	2006	DBLP DOI BibTeX RDF
1	M. R. Kitchin	An empirical pseudopotential-based description of carrier scattering by LO phonons in semiconductor heterostructures.	Microelectronics Journal	2004	DBLP DOI BibTeX RDF
1	Wibke Sudholt, Kim Baldridge, David Abramson, Colin Enticott, Slavisa Garic	Parameter Scan of an Effective Group Difference Pseudopotential Using Grid Computing.	New Generation Comput.	2004	DBLP DOI BibTeX RDF
1	E. Valderrama, R. J. Wheatley	An environmental pseudopotential approach to molecular interactions: Implementation in MOLPRO.	Journal of Computational Chemistry	2003	DBLP DOI BibTeX RDF
1	Christopher C. Lovallo, Mariusz Klobukowski	Development of new pseudopotential methods: Improved model core potentials for the first-row transition metals.	Journal of Computational Chemistry	2003	DBLP DOI BibTeX RDF
1	J. Dabrowski, V. Zavodinsky, A. Fleszar	Pseudopotential study of PrO2 and HfO2 in fluorite phase.	Microelectronics Reliability	2001	DBLP DOI BibTeX RDF
1	Michael Dolg	Combined Pseudopotential and Density Functional Study of Bis-6-benzene d and f Element Complexes.	Journal of Chemical Information and Computer Sciences	2001	DBLP DOI BibTeX RDF
1	Gustavo A. Arteca, Naomi D. Grant	Electron-density-dependent fused-sphere surfaces derived from pseudopotential calculations.	Journal of Computer-Aided Molecular Design	1999	DBLP DOI BibTeX RDF
1	Sergei F. Vyboishchikov, Anibal Sierraalta, Gernot Frenking	Topological analysis of electron density distribution taken from a pseudopotential calculation.	Journal of Computational Chemistry	1997	DBLP DOI BibTeX RDF
1	Bruce A. Smart, Carl H. Schiesser	On the Existence of SH3, and TeH3: Discrepanticies between All-Electron and Pseudopotential Calculations.	Journal of Computational Chemistry	1995	DBLP DOI BibTeX RDF