Search results for "pseudopotential"

Hits ?▲	Authors	Title	Venue	Year	Link	Author keywords
107	Eugene S. Kadantsev, M. J. Stott	Parallel Implementation of Density Functional Theory within the Real Space Pseudopotential Approach.	HPCS	2005	DBLP DOI BibTeX RDF
54	Wibke Sudholt, Kim K. Baldridge, David Abramson 0001, 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
36	Chao Yang 0001, 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)
28	Alexander V. Oleynichenko, Andréi Zaitsevskii, Nikolai S. Mosyagin, Alexander N. Petrov, Ephraim Eliav, Anatoly V. Titov	LIBGRPP: A Library for the Evaluation of Molecular Integrals of the Generalized Relativistic Pseudopotential Operator over Gaussian Functions.	Symmetry	2023	DBLP DOI BibTeX RDF
28	Alfredo Jaramillo, Vinícius Pessoa Mapelli, Luben Cabezas-Gómez	Pseudopotential Lattice Boltzmann Method for boiling heat transfer: a mesh refinement procedure.	CoRR	2022	DBLP BibTeX RDF
28	Ethan Payne, Amanda S. Fernandez	Defining Point Cloud Boundaries Using Pseudopotential Scalar Field Implicit Surfaces.	ICIP	2022	DBLP DOI BibTeX RDF
28	Xiang An, Bo Dong, Weizhong Li, Xun Zhou, Tao Sun	Simulation of binary droplet collision with different angles based on a pseudopotential multiple-relaxation-time lattice Boltzmann model.	Comput. Math. Appl.	2021	DBLP DOI BibTeX RDF
28	Yong Zhao, Gerald G. Pereira, Shibo Kuang, Baochang Shi	On a modified pseudopotential lattice Boltzmann model for multicomponent flows.	Appl. Math. Lett.	2021	DBLP DOI BibTeX RDF
28	Matheus dos Santos Guzella, Luiz Eduardo Czelusniak, Vinícius Pessoa Mapelli, Pablo Fariñas Alvariño, Gherhardt Ribatski, Luben Cabezas-Gómez	Simulation of Boiling Heat Transfer at Different Reduced Temperatures with an Improved Pseudopotential Lattice Boltzmann Method.	Symmetry	2020	DBLP DOI BibTeX RDF
28	G. L. Alfimov, L. A. Gegel, M. E. Lebedev, Boris A. Malomed, Dmitry A. Zezyulin	Localized modes in the Gross-Pitaevskii equation with a parabolic trapping potential and a nonlinear lattice pseudopotential.	Commun. Nonlinear Sci. Numer. Simul.	2019	DBLP DOI BibTeX RDF
28	Alberto García, Matthieu J. Verstraete, Yann Pouillon, Javier Junquera	The psml format and library for norm-conserving pseudopotential data curation and interoperability.	Comput. Phys. Commun.	2018	DBLP DOI BibTeX RDF
28	Michiel J. van Setten, Matteo Giantomassi, Eric Bousquet, Matthieu J. Verstraete, Don R. Hamann, Xavier Gonze, Gian-Marco Rignanese	The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table.	Comput. Phys. Commun.	2018	DBLP DOI BibTeX RDF
28	Yongyong Wu, Nan Gui, Xingtuan Yang, Jiyuan Tu, Shengyao Jiang	Fourth-order analysis of force terms in multiphase pseudopotential lattice Boltzmann model.	Comput. Math. Appl.	2018	DBLP DOI BibTeX RDF
28	Rongzong Huang, Huiying Wu	Third-order analysis of pseudopotential lattice Boltzmann model for multiphase flow.	J. Comput. Phys.	2016	DBLP DOI BibTeX RDF
28	Soyoun Son, Li Chen, Qinjun Kang, Dominique Derome, Jan Carmeliet	Contact Angle Effects on Pore and Corner Arc Menisci in Polygonal Capillary Tubes Studied with the Pseudopotential Multiphase Lattice Boltzmann Model.	Comput.	2016	DBLP DOI BibTeX RDF
28	Knut Küllmer, Andreas Krämer, Dirk Reith, Wolfgang Joppich, Holger Foysi	Numerical optimisation of the pseudopotential-based lattice Boltzmann method.	J. Comput. Sci.	2016	DBLP DOI BibTeX RDF
28	Jean Michel D. Sellier, Rosangela F. Sviercoski, Ivan Dimov 0001	On the Wigner Monte Carlo method coupled to pseudopotential models.	J. Comput. Appl. Math.	2016	DBLP DOI BibTeX RDF
28	Trisha Salagaram, Richard Charles Andrew, Nithaya Chetty	Simplified Pseudopotential Problems for the Classroom.	Comput. Sci. Eng.	2015	DBLP DOI BibTeX RDF
28	José A. Morales Escalante, Irene M. Gamba, Yingda Cheng, Armando Majorana, Chi-Wang Shu, James R. Chelikowsky	Discontinuous Galerkin Deterministic Solvers for a Boltzmann-Poisson Model of Hot Electron Transport by Averaged Empirical Pseudopotential Band Structures.	CoRR	2015	DBLP BibTeX RDF
28	Weile Jia, Zongyan Cao, Long Wang 0008, Jiyun Fu, Xuebin Chi, Weiguo Gao, Lin-Wang Wang	The analysis of a plane wave pseudopotential density functional theory code on a GPU machine.	Comput. Phys. Commun.	2013	DBLP DOI BibTeX RDF
28	Justin E. Elenewski, John C. Hackett	Cytochrome P450 compound I in the plane wave pseudopotential framework: GGA electronic and geometric structure of thiolate-ligated iron(IV)-oxo porphyrin.	J. Comput. Chem.	2013	DBLP DOI BibTeX RDF
28	Hemant Dixit, Rolando Saniz, Dirk Lamoen, Bart Partoens	Accurate pseudopotential description of the GW bandstructure of ZnO.	Comput. Phys. Commun.	2011	DBLP DOI BibTeX RDF
28	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.	J. Comput. Chem.	2011	DBLP DOI BibTeX RDF
28	Long Wang 0008, 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
28	Roberto Flores-Moreno, Rodrigo J. Alvarez-Mendez, Alberto Vela, Andreas M. Köster	Half-numerical evaluation of pseudopotential integrals.	J. Comput. Chem.	2006	DBLP DOI BibTeX RDF
28	Christoph Van Wüllen	Numerical instabilities in the computation of pseudopotential matrix elements.	J. Comput. Chem.	2006	DBLP DOI BibTeX RDF
28	Wibke Sudholt, Kim K. Baldridge, David Abramson 0001, Colin Enticott, Slavisa Garic	Parameter Scan of an Effective Group Difference Pseudopotential Using Grid Computing.	New Gener. Comput.	2004	DBLP DOI BibTeX RDF
28	M. R. Kitchin	An empirical pseudopotential-based description of carrier scattering by LO phonons in semiconductor heterostructures.	Microelectron. J.	2004	DBLP DOI BibTeX RDF
28	Christopher C. Lovallo, Mariusz Klobukowski	Development of new pseudopotential methods: Improved model core potentials for the first-row transition metals.	J. Comput. Chem.	2003	DBLP DOI BibTeX RDF
28	E. Valderrama, Richard J. Wheatley	An environmental pseudopotential approach to molecular interactions: Implementation in MOLPRO.	J. Comput. Chem.	2003	DBLP DOI BibTeX RDF
28	Michael Dolg	Combined Pseudopotential and Density Functional Study of Bis-6-benzene d and f Element Complexes.	J. Chem. Inf. Comput. Sci.	2001	DBLP DOI BibTeX RDF
28	J. Dabrowski, V. Zavodinsky, A. Fleszar	Pseudopotential study of PrO2 and HfO2 in fluorite phase.	Microelectron. Reliab.	2001	DBLP DOI BibTeX RDF
28	Gustavo A. Arteca, Naomi D. Grant	Electron-density-dependent fused-sphere surfaces derived from pseudopotential calculations.	J. Comput. Aided Mol. Des.	1999	DBLP DOI BibTeX RDF
28	Sergei F. Vyboishchikov, Anibal Sierraalta, Gernot Frenking	Topological analysis of electron density distribution taken from a pseudopotential calculation.	J. Comput. Chem.	1997	DBLP DOI BibTeX RDF
28	Bruce A. Smart, Carl H. Schiesser	On the Existence of SH3, and TeH3: Discrepanticies between All-Electron and Pseudopotential Calculations.	J. Comput. Chem.	1995	DBLP DOI BibTeX RDF
26	Shruba Gangopadhyay, Artëm E. Masunov, Eliza Poalelungi, Michael N. Leuenberger	Prediction of Exchange Coupling Constant for Mn12 Molecular Magnet Using Dft+U.	ICCS (2)	2009	DBLP DOI BibTeX RDF	DFT+U, Heisenberg exchange constant, Molecular magnet, Magnetic Wheel, molecular spintronics, quantum computing
26	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