SPP 1145:  Modern and universal first-principles methods for many-electron systems in chemistry and physics

• Subject Area: Chemistry ; Mathematics ; Physics
• Term: from 2003 to 2009
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 5471814

No abstract available

• DFG Programme: Priority Programmes
• International Connection: Slovakia

Projects

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

• Spokesperson: Professor Dr. Michael Dolg