Studia ochrona środowiska to wspaniały kierunek który uczy iuświadamia jak ważna i niezastąpiona jest dla nas środowisko. Rozmowa na ten właśnie temat wyjaśnia czemuharmonia z naturą jest strasznie cenna.

The evaluation of the electronic Coulomb term is one of the limiting steps in many quantum chemical methods, e.g., DFT, Hartree-Fock, and MP2. The multipole accelerated resolution of identity (RI) for Coulomb (MARI-J) method, which Dr. Sierka developed during his postdoc with Reinhart Ahlrichs, has became one the key components to the computational efficiency of TURBOMOLE. It allows for rapid evaluation of the electronic Coulomb interactions and offers speedups approaching two orders of magnitude over the traditional methods. Our recent research in this area is devoted to the extension of quantum chemical methods available within the TURBOMOLE program to periodic systems such as surfaces, interfaces and bulk solids. The main features of this new implementation are sparse storage of real space integrals and density matrices, the use of RI approximation and hierarchical approaches for numerical integration of exchange-correlation terms in DFT. Its core is a new formulation of RI approximation for the Coulomb term which treats molecular and periodic systems of any dimensionality on an equal footing. The outcome of this project will play a crucial role in future developments and applications of the TURBOMOLE program package to surfaces, interfaces and bulk systems.

The evaluation of the electronic Coulomb term is one of the limiting steps in many quantum chemical methods, e.g., DFT, Hartree-Fock, and MP2. The multipole accelerated resolution of identity (RI) for Coulomb (MARI-J) method, which Dr. Sierka developed during his postdoc with Reinhart Ahlrichs, has became one the key components to the computational efficiency of TURBOMOLE. It allows for rapid evaluation of the electronic Coulomb interactions and offers speedups approaching two orders of magnitude over the traditional methods. Our recent research in this area is devoted to the extension of quantum chemical methods available within the TURBOMOLE program to periodic systems such as surfaces, interfaces and bulk solids. The main features of this new implementation are sparse storage of real space integrals and density matrices, the use of RI approximation and hierarchical approaches for numerical integration of exchange-correlation terms in DFT. Its core is a new formulation of RI approximation for the Coulomb term which treats molecular and periodic systems of any dimensionality on an equal footing. The outcome of this project will play a crucial role in future developments and applications of the TURBOMOLE program package to surfaces, interfaces and bulk systems.

My research activities focus on the development and applications of computational methods for investigating structure, properties and reactivity of large and complex chemical systems. The spectrum of developed methods ranges from global structure optimization algorithms over combined quantum mechanics – molecular mechanics (QM/MM) and quantum mechanics – quantum mechanics (QM/QM) approaches, to quantum chemical methods for extended systems. These methodological developments are applied within research projects conducted in close collaboration with experimental groups from different disciplines of chemistry and physics.

Efficient structure optimization methods are important prerequisite for theoretical studies of structure and properties of complex systems. Local optimization methods locate the nearest local minimum or a saddle point and need a reasonable initial structure, e.g., experimental one. Global optimization methods are able to locate the global energy minimum independent of the initial structure. Therefore, such methods are well suited for the design of novel materials and for structure determination of systems which are difficult to access experimentally. The HAGA program developed within this project uses genetic algorithm (GA) as the global optimization method. It proved efficient for automatic structure resolution of both molecular systems and surfaces. The current application area within this project is the design and structure determination of novel low-dimensional materials by combination of theoretical chemistry and experiments.

My research activities focus on the development and applications of computational methods for investigating structure, properties and reactivity of large and complex chemical systems. The spectrum of developed methods ranges from global structure optimization algorithms over combined quantum mechanics – molecular mechanics (QM/MM) and quantum mechanics – quantum mechanics (QM/QM) approaches, to quantum chemical methods for extended systems. These methodological developments are applied within research projects conducted in close collaboration with experimental groups from different disciplines of chemistry and physics.

The evaluation of the electronic Coulomb term is one of the limiting steps in many quantum chemical methods, e.g., DFT, Hartree-Fock, and MP2. The multipole accelerated resolution of identity (RI) for Coulomb (MARI-J) method, which Dr. Sierka developed during his postdoc with Reinhart Ahlrichs, has became one the key components to the computational efficiency of TURBOMOLE. It allows for rapid evaluation of the electronic Coulomb interactions and offers speedups approaching two orders of magnitude over the traditional methods. Our recent research in this area is devoted to the extension of quantum chemical methods available within the TURBOMOLE program to periodic systems such as surfaces, interfaces and bulk solids. The main features of this new implementation are sparse storage of real space integrals and density matrices, the use of RI approximation and hierarchical approaches for numerical integration of exchange-correlation terms in DFT. Its core is a new formulation of RI approximation for the Coulomb term which treats molecular and periodic systems of any dimensionality on an equal footing. The outcome of this project will play a crucial role in future developments and applications of the TURBOMOLE program package to surfaces, interfaces and bulk systems.

My research activities focus on the development and applications of computational methods for investigating structure, properties and reactivity of large and complex chemical systems. The spectrum of developed methods ranges from global structure optimization algorithms over combined quantum mechanics – molecular mechanics (QM/MM) and quantum mechanics – quantum mechanics (QM/QM) approaches, to quantum chemical methods for extended systems. These methodological developments are applied within research projects conducted in close collaboration with experimental groups from different disciplines of chemistry and physics.

The basis for our research projects within the area of theoretical chemistry is the TURBOMOLE quantum chemical program package, initially developed in the group of Reinhart Ahlrichs at the University of Karlsruhe and at the Forschungszentrum Karlsruhe. With almost 20 years of continuous development TURBOMOLE has become a valuable tool used by academic and industrial researchers. It is used in research areas ranging form homogeneous and heterogeneous catalysis, inorganic and organic chemistry to various types of spectroscopy, and biochemistry. After the retirement of Reinhart Ahlrichs the responsibility for the development of TURBOMOLE has been taken over by a company founded by the main developers of the program.

My research activities focus on the development and applications of computational methods for investigating structure, properties and reactivity of large and complex chemical systems. The spectrum of developed methods ranges from global structure optimization algorithms over combined quantum mechanics – molecular mechanics (QM/MM) and quantum mechanics – quantum mechanics (QM/QM) approaches, to quantum chemical methods for extended systems. These methodological developments are applied within research projects conducted in close collaboration with experimental groups from different disciplines of chemistry and physics.