Filipp Ulrich FurcheAssociate Professor, Chemistry |
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Research Interests |
Theoretical and Computational Chemistry | |
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Academic Distinctions |
Heinz Maier-Leibnitz Prize, 2004 The Young Academy, member, since 2006 Dozentenstipendium of the German Chemical Industry Fund, 2007 |
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| Appointments |
Postdoctoral Fellow, University of Karlsruhe, 2002 Postdoctoral Fellow, Tulane University, 2003 Habilitation, University of Karlsruhe (TH), 2004-2006 Young Scientist Group Leader, Center for Functional Nanostructures (CFN), University of Karlsruhe (TH), 2006-2007 |
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Research Abstract |
The goal of research in my group is to develop new electronic structure methods and to apply them to chemistry. Many successful theoretical concepts in chemistry share the following characteristics: (i) They provide useful accuracy at a reasonable price, (ii) they are robust, i.e., applicable to a variety of different systems and properties. We use these criteria to select and develop electronic structure methods. This includes new approaches, such as pair density functionals [6], as well as improvements of existing theories [8]. We are specifically interested in methods showing promise for nanoscale systems. A second focus is on efficient algorithms for molecular property calculations. In particular, we aim to control the explosion of computational cost for larger systems which severely limitates traditional electronic structure methods. For example, excited state structures and emission energies of molecules with well over 100 atoms can be computed with our efficient analytical excited state gradient implementation [2,7,9] based on time-dependent density functional theory (TDDFT). Other properties of interest include (non-)linear optical properties, e.g. polarizabilities, Raman intensities [13], chiroptical properties such as circular dichroism (CD), and vibrational spectra. These developments are made available through the TURBOMOLE quantum chemistry package. TURBOMOLE is specifically designed for small and medium size computing facilities; typical calculations take 1-3 days on an Opteron Unix workstation. The first step after successful development and implementation of a new method are benchmarks, e. g., for excited state properties [5] or transition metal compounds [10]. We enjoy a number of strong collaborations with experimental groups within and outside UCI. Often, our methods allow applications to systems or properties that were not accessible before. Systems studied by us include (chiral) fullerenes [3,4], see Figure 1, structures and properties of gold clusters [1,11], and cephams [12].  Figure 1. The absolute configuration of the chiral fullerene D2-C84 was established by comparison of TDDFT calculations (red line) and experiment (blue line) [3]. Previous semi-empirical CNDO/S calculations (green line) were not accurate enough, while correlated wavefunction methods are still prohibitively expensive. |
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| Publications | [1] The structures of small gold cluster anions as determined by a combination of ion mobility measurements and density functional calculations. F. Furche, R. Ahlrichs, P. Weis, C. Jacob, S. Gilb, T. Bierweiler, and M. M. Kappes, J. Chem. Phys. 117 (2002), 6982. | |
| [2] Adiabatic time-dependent density functional methods for excited state properties. F. Furche and R. Ahlrichs, J. Chem. Phys. 117 (2002), 7433; J. Chem. Phys. 121 (2004), 12772 (E). | ||
| [3] Absolute configuration of D2-symmetric fullerene C84. F. Furche and R. Ahlrichs, J. Am. Chem. Soc. 124 (2002), 3804. | ||
| [4] Photoelectron spectroscopy of C84 dianions. O. T. Ehrler, J. M. Weber, F. Furche, and M. M. Kappes, Phys. Rev. Lett. 384 (2003), 103. | ||
| [5] Photoinduced intramolecular charge transfer in 4-(dimethyl)aminobenzonitrile a theoretical perspective. D. Rappoport and F. Furche, J. Am. Chem. Soc. 126 (2004), 1277. | ||
| [6] Towards a practical pair-density functional theory for many-electron systems. F. Furche, Phys. Rev. A 70 (2004), 022514. | ||
| [7] Analytical time-dependent density functional derivative methods within the RI-J approximation, an approach to excited states of large molecules. D. Rappoport and F. Furche, J. Chem. Phys. 122 (2005), 064105. | ||
| [8] Fluctuation-dissipation theorem density functional theory. F. Furche and T. Van Voorhis, J. Chem. Phys. 122 (2005), 164106. | ||
| [9] Excited states and Photochemistry. D. Rappoport and F. Furche, In Time-dependent density functional theory, edited by M. Marques, C. A. Ullrich, F. Nogueira, A. Rubio, K. Burke, and E. K. U. Gross, Springer, Berlin, 2006, p. 337. | ||
| [10] The performance of semi-local and hybrid functionals in 3d transition metal chemistry. F. Furche and J. P. Perdew, J. Chem. Phys. 122 (2006), 044103. | ||
| [11] Au34-: A chiral gold cluster? A. Lechtken, D. Schooss, J. Stairs, M. N. Blom, F. Furche, B. von Issendorf, and M. M. Kappes, Angew. Chem. Int. Ed. 46 (2007), 2944, Angew. Chem. 119 (2007), 3002. | ||
| [12] Circular dichroism and conformational dynamics of cephams and their carba- and oxaanalogues. J. Frelek, P. Kowalska, M. Masnyk, A. Kazimierski, A. Korda, M. Woznica, M. Chmielewski, and F. Furche, Chem. Eur. J. 13 (2007), 6732. | ||
| [13] Lagrangian approach to molecular vibrational Raman intensities using time-dependent hybrid density functional theory. D. Rappoport and F. Furche, J. Chem. Phys. 126 (2007), 201104, also published in Virtual Journal of Nanoscale Science & Technology 15 (2007). | ||
| Other Experience |
Founding partner and CEO TURBOMOLE GmbH, 2007 |
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| Link to this profile | http://www.faculty.uci.edu/profile.cfm?faculty_id=5490 | |
| Last updated | 01/18/2008 | |
