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A generalized Romberg differentiation procedure for calculation of hyperpolarizabilities
Názov A generalized Romberg differentiation procedure for calculation of hyperpolarizabilities Súbež.n. Zovšeobecnená Rombergova procedúra derivovania pre výpočet hyperpolarizovateľností Aut.údaje Miroslav Medveď ... [et al.] Autor Medveď Miroslav 1971- (30%%) UMBFP08 - Katedra chémie
Spoluautori Stachová Mária 1981- (30%%) UMBFP10 - Katedra matematiky
Jacquemin Denis (20%%)
André Jean-Marie (10%%)
Perpéte Eric A. (10%%)
Zdroj.dok. Journal of Molecular Structure : THEOCHEM. Vol. 847, no. 1-3 (2007), pp. 39-46. - Amsterdam : Elsevier B.V., 2007 Kľúč.slová Romberg method numerical differentiation rounding and truncation errors hyperpolarizability Rombergova metóda numerická derivácia zaokrúhľovacia chyba hyperpolarizovateľnosť Jazyk dok. angličtina Krajina Holandsko Systematika 543 Anotácia A generalized Romberg differentiation procedure decreasing truncation errors for numerical evaluation of first-order as well as higher-order derivatives is proposed. In comparison with the original Romberg method the higher-order terms are eliminated more efficiently. Moreover, the generalized scheme is more robust in treating rounding errors, as shown by numerical tests. The proposed method can find a wide range of applications including the evaluation of electronic and vibrational (hyper)polarizabilities Kategória publikačnej činnosti ADC Číslo archívnej kópie 7572 Kategória ohlasu CZYZNIKOWSKA, Zaneta - GORA, Robert W. - ZALESNY, Robert - BARTKOWIAK, Wojciech - BARANOWSKA-LACZKOWSKA, Angelika - LESZCZYNSKI, Jerzy. The effect of intermolecular interactions on the electric dipole polarizabilities of nucleic acid base complexes. In Chemical physics letters. ISSN 0009-2614, 2013, vol. 555, pp. 230-234.
GORA, Robert W. - ZALESNY, Robert - KOZLOWSKA, Justyna et al. Electric dipole (hyper)polarizabilities of spatially confined LiH molecule. In Journal of chemical physics. ISSN 0021-9606, 2012, vol. 137, no. 9, article no. 094307.
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PASTEKA, Lukas F. - MELICHERCIK, Miroslav - NEOGRADY, Pavel - URBAN, Miroslav. CASPT2 and CCSD(T) calculations of dipole moments and polarizabilities of acetone in excited states. In Molecular physics. ISSN 0026-8976, 2012, vol.110, no. 18, pp. 2219-2237.
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CUKRAS, Janusz - ANTUSEK, Andrej - HOLKA, Filip - SADLEJ, Joanna. Static electric polarizabilities and first hyperpolarizabilities of molecular ions RgH(+) (Rg = He, Ne, Ar, Kr, Xe) : ab initio study. In Chemical physics letters. ISSN 0009-2614, 2009, vol. 474, no. 4-6, pp. 258-262.
MOHAMMED, Ahmed A.K. - LIMACHER, Peter A. - CHAMPAGNE, Benoit. Finding optimal finite field strengths allowing for a maximum of precision in the calculation of polarizabilities and hyperpolarizabilities. In Journal of computational chemistry. ISSN 0192-8651, 2013, vol. 34, no. 17, pp. 1497-1507.
BARANOWSKA-LACZKOWSKA, Angelika - BARTKOWIAK, Wojciech - GORA, Robert W. et al. On the performance of long-range-corrected density functional theory and reduced-size polarized LPol-n basis sets in computations of electric dipole (hyper)polarizabilities ofconjugated molecules. In Journal of computational chemistry. ISSN 0192-8651, 2013, vol. 34, no. 10, pp. 819-826.
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KOZLOWSKA, Justyna - ZALESNY, Robert - BARTKOWIAK, Wojciech. On the nonlinear electrical properties of molecules in confined spaces From cylindrical harmonic potential to carbon nanotube cages. In Chemical physics. ISSN 0301-0104, 2014, vol. 428, pp. 19-28.
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BEDNARSKA, Joanna - ROZTOCZYNSKA, Agnieszka - BARTKOWIAK, Wojciech - ZALESNY, Robert. Comparative assessment of density functionals for excited-state dipole moments. In Chemical physics letters. ISSN 0009-2614, 2013, vol. 584, pp. 58-62.
ZALESNY, Robert - GORA, Robert W. - KOZLOWSKA, Justyna et al. Resonant and nonresonant hyperpolarizabilities of spatially confined molecules : a case study of cyanoacetylene. In Journal of chemical theory and computation. ISSN 1549-9618, 2013, vol. 9, no. 8, pp. 3463-3472.
BULIK, Ireneusz W. - ZALESNY, Robert - BARTKOWIAK, Wojciech et al. Performance of density functional theory in computing nonresonant vibrational (hyper)polarizabilities. In Journal of computational chemistry. ISSN 0192-8651, 2013, vol. 34, no. 20, pp. 1775-1784.
ZALESNY, Robert - TIAN, Guangjun - HATTIG, Christof et al. Toward assessment of density functionals for vibronic coupling in two-photon absorption : a case study of 4-Nitroaniline. In Journal of computational chemistry. ISSN 0192-8651, 2015, vol. 36, no. 15, pp. 1124-1131.
HADJI, Djebar - RAHMOUNI, Ali. Molecular structure, linear and nonlinear optical properties of some cyclic phosphazenes : a theoretical investigation. In Journal of molecular structure. ISSN 0022-2860, 2016, vol. 1106, pp. 343-351.
OTERO, Nicolas - VAN ALSENOY, Christian - POUCHAN, Claude - KARAMANIS, Panaghiotis. Hirshfeld-based intrinsic polarizability density representations as a tool to analyze molecular polarizability. In Journal of computational chemistry. ISSN 0192-8651, 2015, vol. 36, no. 24, pp. 1831-1843.
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