Daniel Neuhauser

Daniel Neuhauser did his undergraduate studies at the Hebrew University in Jerusalem, studying mathematics and physics. He received his M.S. and Ph.D. degrees in theoretical physics from Caltech, in 1983 and 1987. He was a Visiting Associate in the University of Houston, a Weizmann Fellow in the Department of Chemistry Princeton University in 1989–1991, and the James Frank Fellow in the University of Chicago in 1991-1992. Since 1992 he has been at the Department of Chemistry and Biochemistry at UCLA, where he was an Assistant Professor from 1992 to 1998, Associate Professor from 1998 to 2002, and Professor since 2002. He is a recipient of a 1996 Sloan Fellowship and in 1995 received an NSF Career Award. Dr. Neuhauser was also awarded the Seaborg Award, the Bergmann Research Award, and Chevron Research Grant Award. Dr. Neuhauser's research interests are in quantum chemical dynamics; electronic structure and dynamics, using both time-dependent and time-independent density functional theory approaches as well as orbital-free Kinetic energy methods. Other research interests include signal processing, where he invented the Filter-Diagonalization approach, and quantum Monte Carlo approaches. He is the author of more than 110 research articles.

Biography Updated on 11 March 2008

Personal Home Page

http://www.chem.ucla.edu/dept/Faculty/dxn/

Articles in Scholarly Journals [Incomplete List]

  1. Properties of phase-coherent energy shuttling on the nanoscale
    The Journal of Chemical Physics, vol. 126, no. 1, p. 014705, 2007
  2. Nonlinear signal mixing in a three-terminal molecular wire
    The Journal of Chemical Physics, vol. 126, no. 2, p. 024705, 2007
  3. Hydrodynamic tensor density functional theory with correct susceptibility
    The Journal of Chemical Physics, vol. 126, no. 13, p. 134101, 2007
  4. Avoiding self-repulsion in density functional description of biased molecular junctions
    Chemical Physics, vol. 329, no. 1-3, pp. 266–275, 2006
  5. The Journal of Physical Chemistry A, vol. 110, no. 1, pp. 57–66, 2006
  6. Journal of Physical Chemistry B, vol. 110, no. 44, pp. 22103–22124, 2006
  7. Orbital-free tensor density functional theory
    The Journal of Chemical Physics, vol. 124, no. 2, p. 024105, 2006
  8. Theoretical studies of molecular scale near-field electron dynamics
    The Journal of Chemical Physics, vol. 125, no. 7, p. 074709, 2006
  9. A Liouville equation for systems which exchange particles with reservoirs: Transport through a nanodevice
    The Journal of Chemical Physics, vol. 122, no. 2, p. 024707, 2005
  10. Finite bias conductance of an Anderson level: A source-Liouville Hartree–Fock study
    The Journal of Chemical Physics, vol. 122, no. 5, p. 054106, 2005
  11. Conductivity and gating of silicon ringchains
    The Journal of Chemical Physics, vol. 123, no. 12, p. 124704, 2005
  12. Efficient linear-response method circumventing the exchange-correlation kernel: Theory for molecular conductance under finite bias
    The Journal of Chemical Physics, vol. 123, no. 20, p. 204105, 2005
  13. Spintronics birefringence with an extended molecular loop-wire or spiral coupling
    The Journal of Chemical Physics, vol. 123, no. 20, p. 204714, 2005
  14. Density Functional Theory with Correct Long-Range Asymptotic Behavior
    Physical Review Letters, vol. 94, no. 4, 2005
  15. Electrical or Photocontrol of the Rotary Motion of a Metallacarborane
    Science, vol. 303, no. 5665, pp. 1849–1851, 2004
  16. Ab initio study of the alternating current impedance of a molecular junction
    The Journal of Chemical Physics, vol. 120, no. 7, p. 3387, 2004
  17. Real-time linear response for time-dependent density-functional theory
    The Journal of Chemical Physics, vol. 121, no. 20, p. 9803, 2004
  18. Nano Letters, vol. 4, no. 1, pp. 85–88, 2004
  19. A H?ckel study of the effect of a molecular resonance cavity on the quantum conductance of an alkene wire
    Chemical Physics Letters, vol. 393, no. 4-6, pp. 367–371, 2004
  20. Quantum interference in polycyclic hydrocarbon molecular wires
    Chemical Physics, vol. 299, no. 1, pp. 139–145, 2004
  21. Journal of the American Chemical Society, vol. 125, no. 46, pp. 13936–13937, 2003
  22. The Journal of Physical Chemistry A, vol. 107, no. 9, pp. 1258–1267, 2003
  23. The Journal of Physical Chemistry A, vol. 107, no. 37, pp. 7175–7180, 2003
  24. Many-body scattering formalism of quantum molecular conductance
    Chemical Physics Letters, vol. 374, no. 5-6, pp. 459–463, 2003
  25. Quantum soliton dynamics in vibrational chains: Comparison of fully correlated, mean field, and classical dynamics
    The Journal of Chemical Physics, vol. 118, no. 13, p. 5729, 2003
  26. Trajectory-dependent cellularized frozen Gaussians, a new approach for semiclassical dynamics: Theory and application to He–naphtalene eigenvalues
    The Journal of Chemical Physics, vol. 118, no. 20, p. 9103, 2003
  27. Intermolecular Hamiltonian for solute–solvent[sub n] clusters and application to the (1|1) isomer of anthracene–He[sub 2]
    The Journal of Chemical Physics, vol. 119, no. 11, p. 5558, 2003
  28. Journal of the American Chemical Society, vol. 124, no. 16, pp. 4200–4201, 2002
  29. Dynamics of primary charge separation in bacterial photosynthesis using the multilevel Redfield-Davies secular approach
    International Journal of Quantum Chemistry, vol. 87, no. 4, pp. 254–263, 2002
  30. Ab initio electrical conductance of a molecular wire
    International Journal of Quantum Chemistry, vol. 91, no. 3, pp. 524–532, 2002
  31. Anti-coherence based molecular electronics: XOR-gate response
    Chemical Physics, vol. 281, no. 2-3, pp. 353–362, 2002
  32. Rabi-oscillations-induced multiharmonic emission in a Maxwell-Schr?dinger study of a dense sample of molecules
    International Journal of Quantum Chemistry, vol. 81, no. 4, pp. 260–267, 2001
  33. Efficient calculation of molecular constants and transition intensities in weakly bound species from J=0 eigenstates: Benzene-Ar as test case
    The Journal of Chemical Physics, vol. 114, no. 3, p. 1233, 2001
  34. Molecular electronic structure using auxiliary field Monte Carlo, plane-waves, and pseudopotentials
    The Journal of Chemical Physics, vol. 112, no. 4, p. 1679, 2000
  35. Analytical Derivation of Interference Dips in Molecular Absorption Spectra: Molecular Properties and Relationships to Fano's Antiresonance
    Physical Review Letters, vol. 85, no. 25, pp. 5304–5307, 2000
  36. Local propagating Gaussians: flexible vs. frozen widths
    Physical Chemistry Chemical Physics, vol. 1, no. 6, pp. 1343–1349, 1999
  37. The Journal of Physical Chemistry A, vol. 102, no. 6, pp. 881–885, 1998
  38. Control of harmonic generation by initial-state preparation
    Chemical Physics Letters, vol. 290, no. 4-6, pp. 543–548, 1998
  39. A simple and accurate approximation for a coupled system-bath: locally propagating gaussians
    Chemical Physics Letters, vol. 291, no. 3-4, pp. 387–392, 1998
  40. Two-dimensional filter-diagonalization: spectral inversion of 2D NMR time-correlation signals including degeneracies
    Chemical Physics Letters, vol. 291, no. 5-6, pp. 465–470, 1998
  41. Quantum mechanical calculation of inelastic scattering of an atom by a large anharmonic cluster: Application to He+Ar[sub 13]
    The Journal of Chemical Physics, vol. 108, no. 15, p. 6084, 1998
  42. Extraction of spectral information from a short-time signal using filter-diagonalization: Recent developments and applications to semiclassical reaction dynamics and nuclear magnetic resonance signals
    The Journal of Chemical Physics, vol. 108, no. 20, p. 8360, 1998
  43. Resonance affected scattering: Comparison of two hybrid methods involving filter diagonalization and the Lanczos method
    The Journal of Chemical Physics, vol. 109, no. 13, p. 5177, 1998
  44. Shifted-contour auxiliary field Monte Carlo for ab initio electronic structure: Straddling the sign problem
    The Journal of Chemical Physics, vol. 109, no. 15, p. 6219, 1998
  45. Shifted-contour auxiliary-field Monte Carlo for molecular electronic structure
    The Journal of Chemical Physics, vol. 109, no. 19, p. 8241, 1998
  46. Avoiding long propagation times in wave packet calculations on scattering with resonances: A new algorithm involving filter diagonalization
    The Journal of Chemical Physics, vol. 106, no. 5, p. 1800, 1997
  47. Photoabsorption probability for a system governed by a time-dependent Hamiltonian through the (t,t') formalism
    The Journal of Chemical Physics, vol. 106, no. 17, p. 6839, 1997
  48. Photodissociation of CH[sub 2]. VI. Three-dimensional quantum dynamics of the dissociation through the coupled2A" and 3A" states
    The Journal of Chemical Physics, vol. 107, no. 15, p. 5757, 1997
  49. Calculation of light distribution in optical devices by a global solution of an inhomogeneous scalar wave equation
    IEEE Journal of Quantum Electronics, vol. 33, no. 7, pp. 1236–1244, 1997
  50. Shifted-contour auxiliary-field Monte Carlo: circumventing the sign difficulty for electronic-structure calculations
    Chemical Physics Letters, vol. 270, no. 3-4, pp. 382–386, 1997
  51. Photodissociation of CH2(13B1) through the coupled 2 A? and 3 A? states: quantitative branching ratios for the production of CH + H and C + H2
    Chemical Physics Letters, vol. 271, no. 4-6, pp. 311–319, 1997
  52. Resonances from short time complex-scaled cross-correlation probability amplitudes by the filter-diagonalization method
    Chemical Physics Letters, vol. 276, no. 3-4, pp. 250–254, 1997
  53. Application of generalized filter-diagonalization to extract instantaneous normal modes
    Chemical Physics Letters, vol. 252, no. 3-4, pp. 173–180, 1996
  54. Dissociative chemisorption of H2 on Cu(100): A four-dimensional study of the effect of parallel translational motion on the reaction dynamics
    The Journal of Chemical Physics, vol. 105, no. 14, p. 5979, 1996
  55. Performance of a time-independent scattering wave packet technique using real operators and wave functions
    The Journal of Chemical Physics, vol. 105, no. 19, p. 8690, 1996
  56. Avoiding long propagation times in wave packet calculations on scattering with resonances: A hybrid approach involving the Lanczos method
    The Journal of Chemical Physics, vol. 105, no. 20, p. 9104, 1996
  57. Scattering matrix elements by a time independent wave packet complex scaling formalism
    The Journal of Chemical Physics, vol. 105, no. 23, p. 10436, 1996
  58. Extraction, through filter-diagonalization, of general quantum eigenvalues or classical normal mode frequencies?from?a?small?number?of?residues or a short-time segment of a signal. I. Theory and application to a quantum-dynamics model
    The Journal of Chemical Physics, vol. 102, no. 20, p. 8011, 1995
  59. Electronic structure via the auxiliary-field Monte Carlo algorithm
    The Journal of Chemical Physics, vol. 102, no. 11, p. 4495, 1995
  60. Accounts of Chemical Research, vol. 26, no. 9, pp. 496–501, 1993
  61. The application of time-dependent wavepacket methods to reactive scattering
    Computer Physics Communications, vol. 63, no. 1-3, pp. 460–481, 1991
  62. A new accurate (time-independent) method for treating reactive collisions: conversion of a scattering problem into a bound problem
    Journal of the Chemical Society, Faraday Transactions, vol. 86, no. 10, p. 1721, 1990
  63. A new accurate (time-independent) method for treating three-dimensional reactive collisions: The application of optical potentials and projection operators
    The Journal of Chemical Physics, vol. 92, no. 6, p. 3419, 1990
  64. The application of optical potentials for reactive scattering: A case study
    The Journal of Chemical Physics, vol. 93, no. 4, p. 2499, 1990