DFG Priority Program SPP 1145
Workshop 2009: Recent Advances in Efficient Electron Correlation Methods
Home

Scientific Contributions




Invited Talks


I1 T. Daniel Crawford Recent Developments in Coupled Cluster Theory for Molecular Chiro-Optical Activity: Local Correlation, Size-Extensivity, and Structure-Property Relationships
I2 Péter R. Surján Multi-configuration Perturbation Theory
I3 Martin Head-Gordon Tractable valence space methods for strong electron correlations
I4 Garnet K.-L. Chan New wavefunctions for strongly correlated electrons
I5 Jeppe Olsen Internally contracted size-extensive multi-reference methods: From perturbation to coupled cluster methods



Lectures


L1 Martin Schütz Local correlation methods for electronically excited states
L2 Markus Reiher DMRG for Transition Metal Compounds
L3 Frank Neese Efficient Implementations of Ab Initio Quantum Chemistry: SCF, MP2 and CEPA
L4 Reinhold Fink S2-MP a perturbation theory related to SCS-MP2
L5 Andreas Köhn Explicitly correlated coupled-cluster response theory
L6 Andreas Dreuw Development of quantum chemical methods for the investigation of excited states of large molecules
L7 Reinhold Schneider Convergence Analysis of Coupled Cluster



Contributed Short Lectures


C1 Thomas Adler Explicitly correlated local electron correlation methods for large molecules
C2 Anthony D. Dutoi A Study of the Effect of Attenuation Curvature on Molecular Correlation Energies by Introducing an Explicit Cutoff Radius into Two-Electron Integrals
C3 Nicolae Atodiresei Controlling the Magnetization Direction in Molecules via Their Oxidation State
C4 Denis Usvyat Direct, reciprocal and combined density fitting in periodic systems: Application to periodic LMP2 and CIS methods
C5 Victor Geskin Partial vs. integer electron transfer in molecular assemblies: on the importance of multideterminant theoretical description
C6 Lasse Soerensen Implementation and Initial Application of General-Order 4-Component Multi-Reference Coupled-Cluster
C7 Joachim Friedrich Implementation and Performance of a Domain-Specific Basis Set Incremental Approach for Correlation Energies



Posters

(A0, Hoch- oder Querformat)

P1 Konrad Marti DMRG calculations on relative energies of transition metal clusters
P2 Dirk Andrae The state functions of the two-electron atom
P3 Dominik Schemmel Laplace transform in local correlation methods
P4 Danylo Kats Laplace transform: the panacea for local excited state CC2?
P5 Sebastian Höfener Relaxed MP2-F12 dipole moments in Turbomole
P6 Stefan Knecht Parallelization of relativistic large-scale MRCI and MCSCF programs
P7 Doreen Mollenhauer Multiple photodissociation mechanisms of Anthracene-9,10-endoperoxide – A CASSCF/CASPT2 study
P8 Arno Schindlmayr Spin Excitations in Solids from First Principles
P9 Jun Yang Accurate calculation of dipole moment and polarizability with triple-zeta basis set
P10 Udo Benedikt Exploratory Investigations: Code Generation for Local Correlation Methods and Tensor Decomposition Techniques
P11 Andreas Hansen Efficient and accurate coupled electron pair methods using pair natural orbitals (LPNO-CEPA)
P12 René Petz Transition metal compounds with diffusion quantum Monte Carlo
P13 Heinz-Juergen Flad Tensor product approximation of pair-correlation functions
P14 Jan Zienau A RI-AO-MP2 Method Based on Cholesky Decomposed Pseudodensities
P15 Sabine Schweizer Atomic Orbital-Based Reformulation of MP2 Energy Gradients
P16 Matthias Beer Efficient Linear-Scaling Calculation of Response Properties: Density Matrix-Based Laplace-Transformed Coupled-Perturbed Self-Consistent Field Theory
P17 Anna Engels-Putzka Efficient Implementation of Tensor Contractions for Coupled Cluster
P18 Michael Hanrath Variance and Full CI Overlap calculations for Single- and Multi-Reference Coupled Cluster and CI Wavefunctions
P19 Jonas Wiebke Self-Consistent 2-Spinor Fields from an Object-Oriented Environment
P20 Gerald Knizia Accurate calculation of molecular properties using explicitly correlated coupled cluster methods
P21 Shamasundar Kodagenahalli Implementation of new internally contracted multi-reference methods
P22 Oliver Marchetti Study of molecular clusters with explicitly correlated wave function methods
P23 Yu Liu A linear scaling local coupled-cluster method for open-shell molecules
P24 Katarzyna Walczak Evaluation of the core-core and core-valence correlation contributions using the incremental scheme