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Approximate Quantum-Methods: Advances, Challenges & Perspectives
September 20, 2010 to September 24, 2010
Location : University of Bremen, Germany
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- Where NDDO methods are now, and where they’re going
Jimmy Stewart - How accurate are modern semi-empirical methods for the description of condensed phase peptide conformations?
Adrian Roitberg - Semi-empirical MO-Theory: Not Dead Yet
Tim Clark, Matthias Hennemann - Semiempirical Modeling of Lanthanide Complexes and MQM: a Method for the Non-iterative Quantum Chemical Calculation of Large Systems
Alfredo Mayall Simas - A practical perspective on approximate quantum methods in ADF
Stan van Gisbergen - DFTB+ - An approximate DFT method - Applications to computational nanomaterials
Thomas Frauenheim, Balint Aradi, Thomas Niehaus, Andreia Luisa da Rosa, Jan Knaup, Pia Toelle, Ney H. Moreira, Grygoriy Dolgonos, Christof Koehler - DFTB recent methodological extensions and challenges
Marcus Elstner - Non-orthogonal localized molecular orbitals for linear scaling calculations of electronic ground and excited states with SCC-DFTB
Weitao Yang - Motivation for range-separation methods
Andreas Savin - Orthogonalization corrected semiempirical method
Walter Thiel - SEBOMD (SemiEmpirical Born-Oppenheimer Molecular Dynamics): Techniques and Applications
Gerald Monard, Laurent Teixidor, Jennifer Thomas - Development of next generation ab initio force fields based on electronic density
Jean-Philip PIquemal - Semi-empirical Born-Oppenheimer Molecular Dynamics for studying the confinement of Bromine in a clathrate
Margarita Bernal-Uruchurtu - Approximated methods for describing the aggregation dynamics and thermodynamics of organolithium compounds in solution
Manuel Ruiz-Lopez, Marius Retegan, Hassan Khartabil and Marilia Martins-Costa - Toward a linear-scaling quantum force field for biocatalysis simulations
Darrin York - QM/MM Studies of Organic and Enzymatic Reactions
Julian Tirado-Rives, William Jorgensen, Jakub Kostal - A unified quantum approach to biomolecular simulations: From a single electron to solvated proteins
Jiali Gao - Quantum Chemical Insights into the Computation of Absolute Energies
Ken Merz - Extracting environment-dependent tight-binding parameters from ab-initio calculations: the QUAMBO (quasiatomic minimal basis orbitals) approach
Kai-Ming Ho, Y. X. Yao, M. Ji, W. C. Lu, C. Z. Wang, - Recent advances in the Extended Huckel Tight Binding method
Luis Rincon - TDDFT: O(N) and Open System
GuanHua Chen, ChiYung Yam, Xiao Zheng,Fan Wang - A multiconfigurational time-dependent Hartree-Fock method for excited electronic states: Theory and application to conjugated polymers
Rafael Miranda, Lorenzo Stella, Andrew Horsfield , Andrew Fisher - Pragmatic approaches in time-dependent DFT
Thomas Niehaus - The SIESTA project: recent developments
Pablo Ordejon, E. Artacho, J. M. Cela, J. Gale, A. García, R. Grima, J. Junquera, F. D. Novaes, D. Sánchez-Portal, C. Sanz, and J. M. Soler - Car-Parrinello treatment for approximate LCAO-DFT
Thomas Heine, Mathias Rapacioli - Auxiliary Density Perturbation Theory
Andreas Koester - Energy calculations with approximate DFT-methods
Gotthard Seifert, Andre Mirtschink - Application of the DFTB Method to Nano Structure Dynamics and to ONIOM(QM:QM) and ONIOM(QM:QM:MM) Methods
Stephan Irle - DFTB-QM/MM development for biomolecular applications
Qiang Cui - Recent applications in modelling nanomaterials' surfaces using DFTB.
Ruiqin Zhang - Status of DFTB-development and applications in materials science
Thomas Frauenheim - The gDFTB tool for quantum transport calculations
Alessandro Pecchia, A. Gagliardi, G. Penazzi, G. Romano, A. Di Carlo - Pragmatic approaches in time-dependent DFT
Thomas Niehaus
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