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- Dmitrij Rappoport, Filipp Furche
- The Journal of chemical physics
- 2010

With recent advances in electronic structure methods, first-principles calculations of electronic response properties, such as linear and nonlinear polarizabilities, have become possible forâ€¦ (More)

- Filipp Furche, Troy van Voorhis
- The Journal of chemical physics
- 2005

Using the fluctuation-dissipation theorem (FDT) in the context of density-functional theory (DFT), one can derive an exact expression for the ground-state correlation energy in terms of theâ€¦ (More)

Density functional theory (DFT) is nowadays one of the most popular methods for ground state electronic structure calculations in quantum chemistry and solid state physics. Compared to traditional abâ€¦ (More)

Most approximate density functionals do not bind small atomic anions because of large self-interaction errors. Yet atomic electron affinities are often calculated using finite basis sets withâ€¦ (More)

- Filipp Furche, John P Perdew
- The Journal of chemical physics
- 2006

We investigate the performance of contemporary semilocal and hybrid density functionals for bond energetics, structures, dipole moments, and harmonic frequencies of 3d transition-metal (TM) compoundsâ€¦ (More)

Unravelling the details of vitamin D photosynthesis by non-adiabatic molecular dynamics simulations.

- Enrico Tapavicza, Alexander Matthias Meyer, Filipp Furche
- Physical chemistry chemical physics : PCCP
- 2011

We investigate the photodynamics of vitamin D derivatives by a fully analytical implementation of the linear response time-dependent density functional theory surface hopping method (LR-TDDFT-SH).â€¦ (More)

- Oli T. Ehrler, J Mathias Weber, Filipp Furche, Manfred M. Kappes
- Physical review letters
- 2003

We report the laser photoelectron spectra of doubly negatively charged C84 (D2 and D(2d)) using 532 nm and 355 nm radiation. From these spectra, values for the second electron affinity and verticalâ€¦ (More)

- Oli T. Ehrler, Filipp Furche, J Mathias Weber, Manfred M. Kappes
- The Journal of chemical physics
- 2005

We report laser photoelectron spectra of the doubly negatively charged fullerenes C(76) (2-), C(78) (2-), and C(84) (2-) at 2.33, 3.49, and 4.66 eV photon energy. From these spectra, second electronâ€¦ (More)

Time-dependent density functional theory (TDDFT) is presently enjoying enormous popularity in quantum chemistry, as a useful tool for extracting electronic excited state energies. This articleâ€¦ (More)

- Robert Send, Filipp Furche
- The Journal of chemical physics
- 2010

First-order nonadiabatic coupling matrix elements (NACMEs) are key for phenomena such as nonradiative transitions and excited-state decay, yet a consistent and practical first principles treatmentâ€¦ (More)