SPP 1145:  Moderne und universelle first-principles-Methoden für Mehrelektronensysteme in Chemie und Physik

• Fachliche Zuordnung: Chemie ; Mathematik ; Physik
• Förderung: Förderung von 2003 bis 2009
• Projektkennung: Deutsche Forschungsgemeinschaft (DFG) - Projektnummer 5471814

Keine Zusammenfassung vorhanden

• DFG-Verfahren: Schwerpunktprogramme
• Internationaler Bezug: Slowakei

Projekte

• Ab initio correlated electron dynamics with the Multi-Configuration (explicity) Time- Dependent Hartree-Fock method (Antragsteller Saalfrank, Peter )
• Ab-initio QED calculations of spectra and transition probabilities in atomic few-electron systems (Antragsteller Plunien, Günter )
• Accurate wave functions for open-shell atoms including open d- and f-shell elements (Antragsteller Fritzsche, Stephan )
• Adaptive solution of coupled cluster equation and tensor product approximation of two-electron integrals (Antragsteller Hackbusch, Wolfgang ;  Schneider, Reinhold )
• Analysis and reduction of the node location error in electron structure quantum Monte Carlo methods (Antragsteller Lüchow, Arne )
• Concepts from the optimized potential method and orbital-dependent kernels in time-dependent density-functional theory (Antragsteller Görling, Andreas )
• Coupling of density-functional and configuration-interaction-type methods (Antragsteller Stoll, Hermann )
• Density functional theory with implicit functionals: Correlation energy (Antragsteller Engel, Eberhard )
• Determination of parameters of the magnetic band structure in strong magnetic fields from quantum oscillations using exactly solvable models (Antragsteller Eschrig, Helmut )
• Development and application of explicitly-correlated coupled-cluster methods for nonlinear optical properties and excited states (Antragsteller Hättig, Christof )
• Development and Application of Quantum-Chemical Density-Matrix Renormalization Group Methods (Antragsteller Reiher, Markus )
• Development and implementation of modern density functional methods for property calculations (Antragsteller Kaupp, Martin )
• Development and implementation of theoretical methods for dealing with functions of the quantum-mechanical operator r in extended systems (Antragsteller Springborg, Michael )
• Development and Investigation of Orbital Functionals in Density- and Current-Density Functional Theory (Antragsteller Kurth, Stefan )
• Development, implementation and application of the analytical calculation of energy derivatives, especially nuclear gradients, of electron-correlation methods employing wavefunctions that depend explictly on the interelectronic coordinates (Antragsteller Klopper, Willem M. )
• Development of a linear-scaling MP2 method for large molecules by rigorous integral criteria (Antragsteller Ochsenfeld, Christian )
• Development of a reduced-density-matrix functional theory for solids (Antragsteller Gross, Eberhard K. U. )
• Development of a Relativistic Hilbert-Space Multi-Reference Coupled-Cluster Program (Antragsteller Fleig, Timo )
• Development of a wavefunction-based ab-initio method for metals applying the method of increments (Antragstellerin Paulus, Beate )
• Development of alternative, screening based, local Cpupled Cluster methods and efficient algorithms for parallel architectures (Antragsteller Auer, Alexander A. )
• Development of efficient and quasirelativistic two-component program package for Hartree-Fock and Density Functional calculations (Antragsteller van Wüllen, Christoph )
• Development of local Coupled Cluster Linear Response method for the calculation of excited state properties of extended molecular systems (Antragsteller Schütz, Martin )
• Development of local electron correlation methods for periodic systems (Antragsteller Schütz, Martin )
• Dimension-adaptive sparse grid product methods for the Schrödinger equation (Antragsteller Griebel, Michael )
• Electronic Structure and Excitation Spectra of Magnetic Materials within First-Principles Many-Body Perturbation Theory (Antragsteller Schindlmayr, Arno )
• Entwicklung eines additiven, korrigierenden Potentials für Charge-Transfer-Zustände in zeitabhängiger Dichtefunktionaltheorie (Antragsteller Dreuw, Andreas )
• Entwicklung und Implementierung moderner Dichtefunktionalmethoden zur Berechnung von Eigenschaften (Antragsteller Kaupp, Martin )
• First-principles method for the calculation of magnons in real materials (Antragsteller Sandratskii, Leonid M. )
• Harttree-Fock-Wigner correlation model and wavefunction-based correlation treatment for large and periodic systems (Antragsteller Dolg, Michael )
• Koordinatorfonds (Antragsteller Dolg, Michael )
• Local ab initio schemes to describe excitons in polymers and solids (Antragsteller Albrecht, Martin )
• Local explicit correlation methods (Antragsteller Werner, Hans-Joachim )
• Lokale Korrelationen in Dichtefunktionalthorie mit einer gemischten Dichte- und Dichtematrixfunktionaltheorie (Antragsteller Blöchl, Peter E. )
• Non-collinear calculation of the magnetic (and electric) properties of small molecules and clusters as function of the size (Antragsteller Fricke, Burkhard )
• Non-collinear orbital magnetism in molecules, nano-structures and solids (Antragsteller Eschrig, Helmut ;  Seifert, Gotthard )
• One- to Four-Component Correlated Relativistic Electronic Structure Methods Based on Density Matrix Renormalization Group Techniques (Antragsteller Reiher, Markus )
• Operator Kalkül von Dichte-Matrizen und speziellen Wavelet-Darstellungen (Antragsteller Hackbusch, Wolfgang )
• Optimierung von Fragmentelektronendichten für gemischt quantenmechanisch/molekularmechanische (QM/MM) und fragmentbasierte quantenmechanische Verfahren (Antragsteller Exner, Thomas E. )
• Orbitalmagnetismus in Molekülen und Festkörpern (Antragsteller Seifert, Gotthard )
• Polaronic effects in the Density Functional Theory for Superconductors (Antragsteller Gross, Eberhard K. U. )
• Relativistic Optimized Potential Method for magnetic solids (Antragsteller Ebert, Hubert )
• Spin-adaptierte Coupled-Cluster-Theorie für die Behandlung offenschaliger "Low-Spin"-Zustände (Antragsteller Gauß, Jürgen )
• Wave-function-based correlation method for excited electron hole and attachment states in periodic systems (Antragsteller Birkenheuer, Uwe )

• Sprecher: Professor Dr. Michael Dolg