Search results for "density functional theory (DFT)"

Hits ?▲	Authors	Title	Venue	Year	Link	Author keywords
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	Satyender Goel, Artëm E. Masunov	Pairwise Spin-Contamination Correction Method and DFT Study of MnH and H2 Dissociation Curves.	ICCS	2009	DBLP DOI BibTeX RDF
1	Ivan A. Mikhailov, Artëm E. Masunov	Theoretical Photochemistry of the Photochromic Molecules Based on Density Functional Theory Methods.	ICCS	2009	DBLP DOI BibTeX RDF	Time Dependent Density Functional Theory, Photochromism, Photoswitching, Optical Data Storage, Double excited state, Theoretical Photochemistry, Two-photon Absorption, Rational Materials design
1	Pansy D. Patel, Artëm E. Masunov	Time-Dependent Density Functional Theory Study of Structure-Property Relationships in Diarylethene Photochromic Compounds.	ICCS	2009	DBLP DOI BibTeX RDF	photochromism, electronic spectra, bond length alternation, molecular structure, density functional theory
1	Hongwei Zhou, Wai-Ping Lai, Zhiqiang Zhang, Wai-Kee Li, Hon-Yeung Cheung	Computational study on the molecular inclusion of andrographolide by cyclodextrin.	Journal of Computer-Aided Molecular Design	2009	DBLP DOI BibTeX RDF	Andrographolide, Cyclodextrin, Inclusion complex, Hydrogen bond
1	Lin-Wang Wang, Byounghak Lee, Hongzhang Shan, Zhengji Zhao, Juan C. Meza, Erich Strohmaier, David H. Bailey	Linearly scaling 3D fragment method for large-scale electronic structure calculations.	SC	2008	DBLP DOI BibTeX RDF
1	Zhanyu Ning, Hong Guo	MATDCAL: A First Principles Package for Nanoelectronics Modeling.	HPCS	2008	DBLP DOI BibTeX RDF	MATDCAL, MPI, DFT, MATLAB
1	A. V. Gavrilenko, Suely M. Black, A. C. Sykes, Carl E. Bonner, Vladimir I. Gavrilenko	Computations of Ground State and Excitation Energies of Poly(3-methoxy-thiophene) and Poly(thienylene vinylene) from First Principles.	ICCS	2008	DBLP DOI BibTeX RDF	equilibrium geometry, excitation energies, conjugated polymers, Density functional theory
1	Andrew Canning	Scalable Parallel 3d FFTs for Electronic Structure Codes.	VECPAR	2008	DBLP DOI BibTeX RDF
1	Ponnadurai Ramasami	Theoretical Gas Phase Study of the Gauche and Trans Conformers of 1-Bromo-2-Chloroethane and Solvent Effects.	International Conference on Computational Science	2007	DBLP DOI BibTeX RDF
1	Aisha El-Sherbiny, Raymond A. Poirier	Fortran 90 Code For Molecular Numerical Integration.	HPCS	2006	DBLP DOI BibTeX RDF
1	Vladimir I. Gavrilenko	Ab initio Modeling of Optical Properties of Organic Molecules and Molecular Complexes .	International Conference on Computational Science	2006	DBLP DOI BibTeX RDF
1	Ponnadurai Ramasami	Theoretical Gas Phase Study of the Gauche and Trans Conformers of 1-Fluoro-2-Haloethanes CH2F-CH2X (X=Cl, Br, I) by Ab Initio and Density Functional Methods: Absence of Gauche Effect.	International Conference on Computational Science	2006	DBLP DOI BibTeX RDF
1	Pooja M. Panchmatia, Biplab Sanyal, Peter M. Oppeneer	Ab Initio Calculations of the Electronic Structure and Magnetism of Iron Porphyrin-Type Molecules: A Benchmarking Study.	PARA	2006	DBLP DOI BibTeX RDF
1	Eugene S. Kadantsev, M. J. Stott	Parallel Implementation of Density Functional Theory within the Real Space Pseudopotential Approach.	HPCS	2005	DBLP DOI BibTeX RDF
1	S. Gusarova, T. Ziegler, A. Kovalenko	Self-Consistent Combination of the Three-Dimensional RISM Theory of Molecular Solvation with Analytical Gradients and the Amsterdam Density Functional Package.	ICMENS	2005	DBLP DOI BibTeX RDF
1	Andrew Canning, B. Ujfalussy, Thomas C. Schulthess, Xiaoguang Zhang 0005, William A. Shelton, D. M. C. Nicholson, G. M. Stocks, Yang Wang 0008, T. Dirks	Parallel Multi-Teraflops Studies of the Magnetic Structure of FeMn Alloys.	IPDPS	2003	DBLP DOI BibTeX RDF	parallel computing, message passing, materials science