个人简介

Born 23.10.67 in Fuentelsaz del Campo (Guadalajara), Spain. 1988 Graduate Teacher of Primary School, in Guadalajara, Alcalá de Henares University (Madrid). 1989-1990, Adaptation Course to Chemistry. 1990-1991 Student of Chemistry at the Alcalá de Henares University. 1991 Licenciate Chemist. Secondary and University studies granted by the Spanish Ministry of Education. 1991-1994 Master Degree (Sobresaliente) and Thesis (Summa cum Laude) at the Instituto de Estructura de la Materia of the Consejo Superior de Investigaciones Científicas (CSIC), Madrid, Spain, under the direction of Prof. Yves G. Smeyers on the applicability of the Half-Projected Hartree-Fock method for calculations of singlet-excited states of medium size systems. 1993, 3 months fellowship at the Institute for Chemistry of the Hungarian Academy of Sciences with Prof. István Mayer. 1993-1994, 1 year fellowship at the University Erlangen-Nürnberg with Prof. Dr. Peter Otto. 1995-1999 Scientific Assistant (C1) at the Erlangen-Nürnberg University. Lectures and Exercises on Theoretical Chemistry. 1996, stay of 1 month in University of Hiroshima, Japan. 1996, 3 months visit at the Instituto de Estructura de la Materia (CSIC), Spain. 2000-2002, maternity holidays. In 2003 Scientific Assistant (C1). 2004 official beginning of Habilitation. 2004 -2006 Habilitation fellowship from the University Erlangen-Nürnberg, Program for the promotion of women in the University. 2.2006 Intermediate evaluation of Habilitation. 6.2009 Submitted Habilitation and process started. Title: “Mathematical techniques in Hylleraas-CI calculations on atoms with N>=5. Application to B atom. Molecular integrals over Slater orbitals. Application to BeH2 molecule”. 9.2009, 6 months fellowship during Habilitation process, from the University Erlangen-Nürnberg for Excellent Scientific Young Academics, Program for the promotion of women in the University. Since 2011 Lecturer and Researcher at the University Erlangen-Nürnberg. Mother of 3 children, Peter 18, Stefan 17 and Belén 13 years old. Spanish citizen, German permanent residence.

研究领域

Theoretical Chemistry

My research lies on the one hand in Quantum Chemistry / Atomic Physics and the development of highly accurate quantum mechanical methods, and on the other hand in their applications to problems in Chemistry, Physics, Medicine and Technology. The Hylleraas-Configuration Interaction (Hy-CI) method is a powerful predictive tool to explain experiments with the help of quantum mechanics and stimulate new experiments. This method allows the calculation of the ground, low-lying excited states and Rydberg states 'exact' for physical purposes. Also, using the Hy-CI wave functions we can construct and draw the spectral diagrams of light atoms, as so as to calculate various properties like excitation energies, ionization potentials, absorption probabilities, transition probabilities and probabilities of ionization, among others. A further topic of my research is the mathematical evaluation of integrals over Slater orbitals. We are currently investigating the two- and three-center integrals over Slater-type orbitals. Slater orbitals are the natural basis of orbitals in quantum mechanical calculations, but their use is limited due to the difficulty to solve efficiently all the integrals which appear in a molecular calculation. Therefore in the practice, Gaussian orbitals are used in quantum mechanical calculations of molecules. Nevertheless, the research on integrals over Slater orbitals has never stopped over the years, because Slater orbitals are appropriate for the physical description of the electronic interactions among atoms.

近期论文

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Singlet and triplet bound state spectra in the four-electron Be-like atomic systems M.B. Ruiz, F. Latorre and A.M. Frolov Adv. Quantum Chem.: Electron Correlation in Molecules – ab initio beyond Gaussian Quantum Chemistry, submitted (2015). arXiv: 1311.2440v3 [physics.atom-ph] (2015). Hylleraas-Configuration interaction on the 1 1S ground state of helium atom M.B. Ruiz J. Coord. Chem., submitted (2015). arXiv: 1207.7284v2[physics.atom-ph] (2015). Evaluation of Hylleraas-CI atomic integrals by integration over the coordinates of one electron. IV. An improved algorithm for three-electron kinetic energy integrals M.B. Ruiz J. Math. Chem. submitted (2015). arXiv: 1207.7294v2 [physics.atom-ph] (2015). Bound state spectra and properties of the doublet states in three-electron atomic systems A.M. Frolov, M.B. Ruiz and D.M. Wardlaw Chem. Phys. Lett. 608, 191-200 (2014). arXiv: 1403.7945v4 [physics.atom-ph] (2014). Bound state spectrum of the triplet states in the Be atom A.M. Frolov and M.B. Ruiz Chem. Phys. Lett. 595-595, 197-202 (2014). arXiv: 1310.2657v5 [physics.atom-ph] (2013). Accurate CI and Hylleraas-CI wave functions for the atomic effect in the whole-atom-nuclear ß- decay of the Li atom M.B. Ruiz Mol. Phys. 112, 1174-1188 (2014). arXiv: 1305.5696v2 [physics.atom-ph] (2013). Hylleraas-configuration-interaction analysis of the low-lying states in the three-electron Li atom and Be+ ion M.B. Ruiz, J.T. Margraf and A.M. Frolov Phys. Rev. A 88, 012505 (2013). arXiv:1302.5572v4 [physics.atom-ph] (2013). On the ß- decay in the Li-8 and Li-9 atoms M.B. Ruiz and M.B. Frolov Adv. Quantum Chem.: Molecular Electronic Structure Theory Volume 67, 267-290 (2013). arXiv: 1207.6803v4 [physics.atom-ph] (2012). Evaluation of Hylleraas-CI atomic integrals. III. Two-electron kinetic energy integrals M.B. Ruiz J. Math. Chem., 49, 2457-2485 (2011). Progress in Hylleraas-CI calculations on boron atom M.B. Ruiz in Advances in the Theory of Quantum Systems in Chemistry and Physics P.E. Hoggan et al. (eds.), Progress in Theoretical Chemistry and Physics 22, 105-119 (2011). Configuration Interaction calculations on the 2P ground state of boron atom and C+ using Slater orbitals M.B. Ruiz, M. Rojas, G. Chicón, and P. Otto Int. J. Quantum Chem. 111, 1921-1930 (2011). Atomic excitations during the nuclear β-decay in light atoms A.M. Frolov and M.B. Ruiz Phys. Rev. A 82, 042511 (2010) arXiv:1007.4674v1 [physics.atom-ph], (2010). Molecular Integrals over Slater-type orbitals. From pioneers to recent progress P. E. Hoggan, M. B. Ruiz, and T. Özdogan in “Quantum Frontiers of Atoms and Molecules” pp. 63-90, Ed. Mihai V. Putz, Nova Science Publishers Inc., New York, (2010). Evaluation of Hylleraas-CI atomic integrals by integration over the coordinates of one electron. II. Four-electron integrals M.B. Ruiz J. Math. Chem., 46, 1322-1355 (2009). Evaluation of Hylleraas-CI atomic integrals by integration over the coordinates of one electron. I. Three-electron integrals M.B. Ruiz J. Math. Chem., 46, 24-64 (2009). Fourier-Legendre expansion of the one-electron density-matrix of ground state two-electron atoms S. Ragot and M. B. Ruiz J. Chem. Phys. 129, 124117 (2008). Mathematical Techniques in Molecular Calculations using Slater Orbitals M.B. Ruiz and K. Peuker in “Recent Advances in Computational Chemistry, Molecular Integrals over Slater Orbitals” pp. 99-144, Eds. T. Özdogan and M. B. Ruiz, Transworld Research Network, Kerala, India, 2008. Analytical evaluation of three-center nuclear-attraction integrals over s-Slater orbitals for asymmetrical conformations of the centers K. Peuker and M. B. Ruiz J. Math. Chem. 43, 701 (2008). Analytical expressions of exchange and three-center nuclear attraction integrals over 1s and 2s Slater orbitals with different exponents M.B. Ruiz and K. Peuker Chem. Phys. Lett. 412, 244-249 (2005). The Hamiltonian for molecules in interparticle coordinates M.B. Ruiz and R. Schumann Chem. Phys. Lett. 406, 1-9 (2005).