Alex A. Granovsky
Alex A. Granovsky | |||
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| Born | January 15th, 1971 Berdsk, Novosibirskaya oblast, USSR | ||
| Died | November 9, 2019 (aged 48) Moscow | ||
| Nationality | Russian | ||
| Citizenship | Russia | ||
| Alma mater | Moscow State University | ||
| Occupation | Quantum chemist | ||
Granovsky, Alexander (Alex) Alexandrovich (January 15th, 1971, Berdsk - November 9th, 2019, Moscow) - Russian quantum chemist, the sole developer of quantum-chemical software Firefly (computer program).
Biography
Early years
Alexander Granovsky was born on January 15th, 1971 in Berdsk, Novosibirsk Oblast, USSR. Later, his family moved to Moscow. During his study in high school (in the years 1985/86, 1986/87, and 1987/88), he won the chemistry olympiads all the way from Moscow to the all-USSR level. In his senior year in high school, he became a member of the USSR team at the International Chemistry Olympiad in Espoo, Finland. He graduated high school # 171 in Moscow in 1988 with a silver medal. He was accepted into the Moscow State University without the need of taking the entrance exams, as being the winner of the all-USSR chemistry Olympiad.
University years
Alexander Granovsky studied at the Faculty of Chemistry of Moscow State University in the specialized physical chemistry group (so-called group #11). During his undergraduate study, he participated in different international scientific contests. After graduation in 1993, Alexander Granovsky enrolled in the Ph.D. program under the supervision of Prof. Nikolay Stepanov.
Career
After his Ph.D. study, Alexander Granovsky worked as a scientific staff in the Chemical Cybernetics Laboratory at Moscow State University until 2009. Since April 2009 he has worked as a consultant for the Kintech Lab.
Scientific contribution
Alexander Granovsky started his scientific work in his first year at the Moscow State University, in inorganic chemistry. In the third year, he switched his scientific interest toward quantum chemistry. The first studies of Alex Granovsky were devoted to chaotic mechanics and dynamics of highly excited states[1][2]. During his Ph.D. studies under the supervision of Nikolay Stepanov, Alexander Granovsky developed efficient methods for calculating some properties of the localized highly excited states of the molecules.[2][3]
In 1993, at the Faculty of Chemistry at Moscow State University, the source code of GAMESS (US) software has been obtained. Initially, this software was intended for running on Mainframe computer. Alexander Granovsky started adapting this code for application on personal computers, developing and implementing in parallel highly efficient algorithms of quantum chemistry.[4][5][6][7] In total, Alexander Granovsky has published more than 30 papers, and given multiple talks at various conferences.[8]
PC GAMESS/Firefly
The first version of the PC GAMESS appeared in 1994.[9] It was based on the GAMESS (US) quantum chemical package, that was developed in the Gordon Research Group at Iowa State University. Alexander Granovsky replaced some of the algorithms with more computationally-effective implementations and optimized this software for usage on personal computers (“PC” in the name reflects this orientation of the code). The first three versions of PC GAMESS were intended only for internal usage at Moscow State University.
The first public version of PC GAMESS (4.0) was released on March 18, 1997. The new features that appeared after the release included support of large (more than 2 Gb) files, direct memory access (for Windows versions), fast read-write routines, efficient methods for treatment of Hamiltonian matrix elements, memory control, and optimization of the hard disk usage. The new software features were the new algorithms for gradients in the Møller–Plesset perturbation theory and configuration interaction (CI) calculations, multiconfigurational quasi-degenerate perturbation theory (MCQDPT2), and the time-dependent Hartree-Fock (TDHF) method.[9]
In 1999, Intel became interested in PC GAMESS.[9] Alex Granovsky started using the Math Kernel Library, implemented automatic identification of the processor type (Intel and Advanced Micro Devices) which allowed for the usage of the processor-optimized computational routines. New features include more efficient geometry optimization algorithms, such as GDIIS[10].[9]
Alexander Granovsky tried to keep the compatibility of the PC GAMESS with the GAMESS US code as long as possible, but the further the development went, the more complicated it was. In 2000, the PC GAMESS had gained its own website ([9]). For some time GAMESS US website had a link to the PC GAMESS site. The final separation of Alex Granovsky’s fork from GAMESS US has begun in 2008. This ended in PC GAMESS changing its name to Firefly in 2009. The Firefly had an active users' community,[11] that even wrote the manual[12].
The last version of Firefly (v8.2.0) was released in 2016. Although the latest version of Firefly is very much different from the GAMESS US, the input-output file formats of these packets are still partially compatible. The Firefly, as one of the fastest multireference codes, is still very popular in the scientific community. This code can be found on many computational clusters and supercomputers all over the world.[13]
References
- ↑ Granovsky, A.A.; Pavlov-Verevkin, V.B. (1993). "Internal dynamics and spectra: application of Heller method to N-level systems". Russian Journal of Physical Chemistry. 8: 1635–1638.
- ↑ 2.0 2.1 Granovsky, A.A.; Pavlov-Verevkin, V.B. (1996). "Scars of unstable periodic orbits in wavefunctions: quasiclassical quantization". Russian Journal of Physical Chemistry. 70: 1069–1076.
- ↑ Granovsky, A.A.; Medvedev, A.V.; Buchachenko, A.A.; Stepanov, N.F. (1996). "An influence of nonlinear resonances on the classical unimolecular dynamics: Predissociation of van de Waals complexes". Proceedings of the 10th International Symposium on Atomic Molecular, Cluster, Ion, and Surface Physics.: 136–190.
- ↑ Granovsky, A.A.; Nemukhin, A.V. (1999). "On some computational aspects of the nonempirical quantum chemistry". Proceedings of the First Russian Conference and School on the Supercomputing and Parallel Computation in Physics and Chemistry.
- ↑ Granovsky, A.A.; Nemukhin, A.V. (2000). "The efficient parallel algorithm for the calculation of the triple excitations contributions in the fourth-order closed-shell Moller-Plesset perturbation theory". Proceedings of the First Russian Conference and School on the Supercomputing and Parallel Computation in Physics and Chemistry.
- ↑ Granovsky, Alexander A. (2011-06-07). "Extended multi-configuration quasi-degenerate perturbation theory: The new approach to multi-state multi-reference perturbation theory". The Journal of Chemical Physics. 134 (21): 214113. doi:10.1063/1.3596699. ISSN 0021-9606.
- ↑ Granovsky, Alexander A. (2015-12-21). "Communication: An efficient approach to compute state-specific nuclear gradients for a generic state-averaged multi-configuration self consistent field wavefunction". The Journal of Chemical Physics. 143 (23): 231101. doi:10.1063/1.4938169. ISSN 0021-9606.
- ↑ "Alex Granovsky's profile in ISTINA".
- ↑ 9.0 9.1 9.2 9.3 "Firefly web-site".
- ↑ "GDIIS description in Q-Chem manual".
- ↑ "Firefly-related discussion club".
- ↑ "How to use Firefly?".
- ↑ "Firefly page for users of Maxwell cluster at DESY".
External links
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