Chu, Xi - University of Montana - Department of Chemistry and Biochemistry

个人简介

Xi Chu joined the UM chemistry faculty in 2005 as an assistant professor. She did her graduate study in the theoretical chemistry group of the University of Kansas and received her Ph.D. degree in 2001. Xi carried on postdoctoral research at the institute of theoretical atomic, molecular, and optical physics (ITAMP) in Harvard Smithsonian Center for Astrophysics. Xi Chu is a theoretical and computational quantum chemist

研究领域

Our research is directed towards understanding the electronic structure, geometry, and dynamics of molecules of technological or fundamental interests. Ab initio or semi-empirical quantum mechanics and numerical approaches are developed to obtain desired results. Ultra-fast intense laser fields In intense laser fields, many-electron systems produce striking nonlinear phenomena that can be employed for new technologies to detect and to shape electronic structures, and to control electronic or nuclear motions. Nonlinear responses also play an increasing role in creating new laser sources, controlling other fields, and performing logical operations. It takes a detailed knowledge of the electronic structure of the ground state, highly excited states, the continuum, and the electron dynamics to fully understand strong field processes. Time-dependent density functional theory (TDDFT) is a reformulation of time-dependent quantum mechanics, so that computation is feasible for complex systems. Using TDDFT we look at the following processes: Molecular orientation dependent strong field ionization and high order harmonic spectra. Photochemical processes in electronically excited states. Modifying potential energy surfaces with lasers to control the approach and recoil of molecules in collisions. Dispersion interactions We determine long-range interactions between complex atomic pairs, which provide an assessment of the likelihood that specific atoms can be cooled in magnetic traps. Trapped and cooled atoms may form Bose-Einstein condensates, new sources of quantum systems, in which atom waves are manipulated much like light waves. We are also interested in the non-bonding interactions between molecules and nano-structures, which may be employed in the application of molecular carrier or molecular transportation. Macroscopic quantum devices Superconducting electronics have a wide range of commercial and medical applications. The radio-frequency superconducting quantum interference device (SQUID) and the Josephson tunnel junction (JTJ) can be used as quantum bits (qubits). This design offers devices with little dissipation, ultrasensitive magnetometers and electrometers for state readout, large-scale-integration, and a family of classical electronics that could be used for quantum qubit control. We model the quantum structure and dynamics of superconducting qubits and the time evolution of unstable two-level quantum systems, which provides theoretical insight on and numerical predictions of coherent temporal oscillations of excited state populations and phase decoherence time. TDDFT/MM approach for the study of photoreactions of macromolecules Theoretical study of these reactions can assist the synthesis of photoactive materials and improve the selectivity of laser chemical reactions. The numerical simulation of these reactions is essential in interpreting experiments, predicting and visualizing pathways, and simulating extreme conditions.

近期论文

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Role of resonance-enhanced multiphoton excitation in high-harmonic generation of N2: A time-dependent density-functional-theory study, Xi Chu and Gerrit Groenenboom, Phys. Rev. A 87, 0134134 (2013). Time-dependent density-functional-theory calculation of high-order-harmonic generation of H2 , Xi Chu and Gerrit Groenenboom, Phys. Rev. A 85, 053402 (2012). Role of multiphoton excitation and two-electron effects in high harmonic generation of H2: A TDDFT calculation , Xi Chu and Patric J Memoli, Chem. Phys. 391, 83 (2011). Comparison of the strong-field ionization of N2 and F2: A time-dependent Comparison of the strong-field ionization of N2 and F2: A time-dependent density-functional-theory study , Xi Chu and Melissa McIntyre, Phys. Rev. A 83, 013409 (2011). Time-dependent density-functional-theory calculation of strong-field ionization rates of H2, Xi Chu, Phys. Rev. A 82, 023407 (2010). Molecular orientation dependent AC Stark effect and its impact on multiphoton processes , Xi Chu, Phys. Rev. A 78, 043408 (2008). Predicting Thermodynamic Properties with a Novel Semiempirical Topological Descriptor and Path Numbers, Congyi Zhou, Xi Chu, and Changming Nie, J. Phys. Chem. B 111, 10174(2007). Spectroscopic and Computational Studies of a Ru(II) Terpyridine Complex: The Importance of Weak Intermolecular Forces to Photophysical Properties , Claudio Garino, Roberto Gobetto, Carlo Nervi, Luca Salassa, Edward Rosenberg, J. B. Alexander Ross, Xi Chu, Kenneth I. Hardcastle, and Cristiana Sabatini, Inorg. Chem. 46, 8752 (2007). Dynamic polarizabilities of rare-earth-metal atoms and dispersion coefficients for their interaction with helium atoms X. Chu, A. Dalgarno, and G. C. Groenenboom, Phys. Rev. A 75, 032723 (2007). Electronic anisotropy between open shell atoms in first and second order perturbation theory G. C. Groenenboom, X. Chu, and R. V. Krems J. Phys. Chem 126, 264306 (2007). "Polarizabilities of Sc and Ti atoms and dispersion coefficients for their interaction with helium atoms" X. Chu, A. Dalgarno, and G. C. Groenenboom, Phys. Rev. A 72, 032703 (2005). Chu X, Dalgarno A Polarizabilities of ^3P atoms and van der Waals coefficients for their interaction with helium atoms ADVANCES IN ATOMIC, MOLECULAR AND OPTICAL PHYSICS, VOL. 51: No. 83-89 2005 Chu X, Chu SI Role of the electronic structure and multielectron responses in ionization mechanisms of diatomic molecules in intense short-pulse lasers: An all-electron ab initio study PHYSICAL REVIEW A 70 (6): Art. No. 061402 DEC 2004 Chu X, Dalgarno A Linear response time-dependent density functional theory for van der Waals coefficients JOURNAL OF CHEMICAL PHYSICS 121 (9): 4083-4088 SEP 1 2004 Chu X, Jamieson MJ, Dalgarno A Scattering lengths for collisions of hydrogen and deuterium atoms JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS 36 (22): L415-L418 NOV 28 2003 Chu X, Dalgarno A Molecular transition moments at large internuclear distances PHYSICAL REVIEW A 66 (2): Art. No. 024701 AUG 2002 Yu Y, Han SY, Chu X, et al.Coherent temporal oscillations of macroscopic quantum states in a Josephson junction SCIENCE 296 (5569): 889-892 MAY 3 2002 Chu X, Chu SI Time-dependent density-functional theory for molecular processes in strong fields: Study of multiphoton processes and dynamical response of individual valence electrons of N-2 in intense laser fields PHYSICAL REVIEW A 64 (6): Art. No. 063404 DEC 2001 Han SY, Yu Y, Chu X, et al. Time-resolved measurement of dissipation-induced decoherence in a Josephson junction SCIENCE 293 (5534): 1457-1459 AUG 24 2001 Chu X, Chu SI Optimization of high-order harmonic generation by genetic algorithm and wavelet time-frequency analysis of quantum dipole emission PHYSICAL REVIEW A 64 (2): Art. No. 021403 AUG 2001