Neuhauser Group

UCLA Department of Chemistry and Biochemistry

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• StochasticGW

Selected recent publications

A GW approach that gives accurate charging energies for very large molecules and clusters (thousands of electrons and more, scaling linearly with system size due to the use of stochastic algorithms) [PDF]

A linear-scaling embedded-fragment stochastic approach to the densities and energies of large molecules (thousands of electrons or more). The method is non-approximate, and its new, embedded-fragment version uses very few stochastic orbitals (tens to few hundred orbitals regarless of system size) since the stochastic averaging only needs to model the small difference between the true (unbknown) density and the sum of fragment densities. [PDF]

Selected Publications

• D. Neuhauser, S. Pistinner, A. Coomar, X. Zhang and G. Lu "Dynamic kinetic energy potential for orbital-free density functional theory", J. Chem. Phys. 134, 144101 (2011) [PDF^∗, 384K] .
• C. Arntsen, K. Lopata, M. R. Wall, L. Bartell, and D. Neuhauser "Modeling Molecular effects on Plasmonic Transport", J. Chem. Phys. 134, 084101 (2011) [PDF^∗, 531K] .
• K. Lopata, R. Thorpe, X. Duan and D. Neuhauser "Graphene nanomeshes: onset of conduction band gaps", Chem. Phys. Lett. 498, 334-337 (2010) [PDF^∗, 554K] .
• L. Bartell, M. R. Wall and D. Neuhauser "A time-dependent semiempirical approach to determining excited states", J. Chem. Phys. 132, 234106 (2010) [PDF^∗, 125K] .
• A.K. Roy, J.L. Speyer, L. Bartell, and D. Neuhauser "Spin-birefringence in Molecular Currents: Tellurium and Gold Complexes", Chem. Phys. Lett. 484, 104-109 (2010) [PDF^∗, 674K] .
• S. Lee, H.-S. Kim, S.-Y. Chung, S.-W. Jang, Y. Lee, B. Kim, C. Liu, and D. Neuhauser "Effects of Bioconjugation on the Structures and Electronic Spectra of CdSe: DFT Study of CdSe - Adenine Complexes", J. Chem. Phys. B 114, 471-479 (2010) [PDF^∗, 4.1M] .
• C. Liu, S.-Y. Chung, S. Lee, S. Weiss, and D. Neuhauser "Adsorbate Induced Absorption Red-Shift in an Organic-Inorganic Cluster Conjugate: Electronic Effects of Surfactants and Organic Adsorbate on the Lowest Excited States of a Methanethiol-CdSe Conjugate", J. Chem. Phys. 131, 174705 (2009) [PDF^∗, 1.3M] .
• S-Y. Chung, S. Lee, C. Liu, and D. Neuhauser "Structures and Electronic Spectra of CdSe-Cys Complexes: Density Functional Theory Study of a Simple Peptide-Coated Nanocluster", J. Phys. Chem. B 113, 292 (2009) [PDF^∗, 2.7M] .
• K. Lopata and D. Neuhauser "Nonlinear nanopolaritonics: Finite-difference time-domain Maxwell-Schršdinger simulation of molecule-assisted plasmon transfer", J. Phys. Chem. B 131, 014701 (2009) [PDF^∗, 124K] .
• K. Lopata and D. Neuhauser, "Multiscale Maxwell-Schrodinger modeling: A split field finite-difference time-domain approach to molecular nanopolaritonics", J. Chem. Phys. 130, 104707 (2009) [PDF^∗, 595K] .
• D. Neuhauser and K. Lopata, "Quantum Drude friction for time-dependent density-functional theory", J. Chem. Phys. 129, 134106 (2008) [PDF^∗, 673K] .
• D. Neuhauser and K. Lopata, "Molecular nanopolaritonics: Cross manipulation of near-field plasmons and molecules. I. Theory and application to junction control", J. Chem. Phys 127, 154715 (2007) [PDF^∗, 346K] .
• K. Lopata, D. Neuhauser, and R. Baer, "Curve crossing and negative refraction in simulations of near-field coupled metallic nanoparticle arrays", J. Chem. Phys. 127, 154714 (2007) [PDF^∗, 1.1M] .
• R. Baer, K. Lopata and D. Neuhauser, "Properties of phase coherent energy shuttling on the nanoscale", J. Chem. Phys. 126, 014705 (2007). [PDF^∗, 1.7M] .
• C. Liu, J. Speyer, I. V. Ovchinnikov and D. Neuhauser, Nonlinear Signal Mixing in a Three-Terminal Molecular Wire, J. Chem. Phys. 126, 024705 (2007). [PDF^∗, 348K] .
• I. V. Ovchinnikov, L. A. Bartell, and Daniel Neuhauser, "Hydrodynamic tensor density functional theory with correct susceptibility", J. Chem. Phys. 126, 134101 (2007) [PDF^∗, 175K] .
• S.-W. Park, S. Lee and D. Neuhauser, "Geometry, Chemical Bonding, and Electronic Spectra of Si(n) and Si(n)-Glycine (n = 3-5) Complexes", J. Phys. Chem. A 110, 7173 (2006)  [PDF^∗, 267K] .
• I. V. Ovchinnikov and Daniel Neuhauser, "1D composite fermions: Bogoliubov-like mode in the Tonks-Girardeau gas", Europhysics Letters. 74, 785 (2006)  [PDF^∗, 178K] .
• R. Baer and D. Neuhauser, "Theoretical studies of molecular scale near-field electron dynamics", J. Chem. Phys. 125, 074709 (2006) [PDF^∗, 366K] .
• R. Baer, E. Livshits and D. Neuhauser, "Avoiding self-repulsion in density functional description of biased molecular junctions", Chem. Phys.329, 266 (2006)  [PDF^∗, 489K] .
• I. V. Ovchinnikov and Daniel Neuhauser, "Orbital-free tensor density functional theory", J. Chem. Phys. 124, 024105 (2006)  [PDF^∗, 114K] .
• J. L. Speyer, I. V. Ovchinnikov, D. Neuhauser, and D. Baugh "Conductivity and gating of silicon ringchains" J. Chem. Phys. 123, 124704 (2005)  [PDF^∗, 244K] .
• D.S. Ahn, A. R. Kang, S. Lee, B. Kim, S. K. Kim, and D. Neuhauser "On the stability of glycine-water clusters with excess electron: Implications for photoelectron spectroscopy",  J. Chem. Phys. 122, 084310 (2005)  [PDF^∗, 890K] .
• G. Y. Sirat, K. Wilner and D. Neuhauser "Uniaxial crystal interferometer: principles and forecaster applications to imaging astrometry",  Optics Express, 13, 6310-6322 (2005)  [PDF^∗, 248K] .
• I. V. Ovchinnikov and Daniel Neuhauser, "Spintronics birefringence with an extended molecular loop-wire or spiral coupling" J. Chem. Phys. 123, 204714 (2005)  [PDF^∗, 99K] .
• D. Neuhauser and R. Baer, "Efficient linear-response method circumventing the exchange-correlation kernel: theory for molecular conductance under finite bias" J. Chem. Phys. 123, 204105 (2005)  [PDF^∗, 128K] .
• I. V. Ovchinnikov and Daniel Neuhauser, "Finite bias conductance of an Anderson level: a source-Liouville Hartree-fock study" J. Chem. Phys. 122, 054106 (2005)  [PDF^∗, 107K] .
• I. V. Ovchinnikov and Daniel Neuhauser, "A Liouville equation for systems which exchange particles with reservoirs: transport through a nano-device" J. Chem. Phys. 122, 024707 (2005)  [PDF^∗, 116K] .
• R. Baer and D. Neuhauser, "Density Functional Theory with Correct Long-Range Asymptotic Behavior" Phys. Rev. Lett. 94, 043002 (2005) [PDF^∗, 97K] .
• R. Baer and D. Neuhauser, "Real-time linear response for time-dependent density-functional theory",  J. Chem. Phys. 121, 9803 (2004)  [PDF^∗, 75K] .
• M. F. Hawthorne, J. I. Zink, J. M. Skelton, M. J. Bayer, C. Liu, E. Livshits, R. Baer, D. Neuhauser, "Electrical or Photocontrol of the Rotary Motion of a Metallacarborane", Science, 303, 1849 (2004)  [PDF^∗, 889K] .
• R. Collepardo-Guevara, D. Walter, D. Neuhauser and R. Baer, "A Huckel study of the effect of a molecular resonance cavity on the quantum conductance of an alkene wire", Chem. Phys. Lett 393, 367-371 (2004).  [PDF^∗, 441K] . 
  
• D. Walter, D. Neuhauser and R. Baer, "Quantum Interference in polycyclic hydrocarbon molecular wires", Chem. Phys., 299, 139 (2004)  [PDF^∗, 239K] .
• R. Baer, T. Seideman, S. Ilani and D. Neuhauser, "Ab initio study of the alternating current impedance of a molecular junction", J. Chem. Phys. 120, 3387-3396 (2004) [PDF^∗, 1.1M] .
• R. Baer, D. Neuhauser and S. Weiss, "Enhanced absorption induced by a metallic nano-shell", Nano Letters 4, 85-88 (2004) [PDF^∗, 103K] .
• P. Charusanti, X. Hu, L. N. Chen, D. Neuhauser and J. J. DiStefano, "A mathematical model of BCR-ABL autophosphorylation, signaling through the CRKL pathway, and Gleevec dynamics in chronic myeloid leukemia", Discrete and Continuous Dynamical Systems-Series B, 4, 99-114 (2004) [PDF^∗, 269K] .
• P. M. Felker and D. Neuhauser, Intermolecular Hamiltonian for solute--solvent_n clusters and application to the (1|1) isomer of anthracene--He₂ J. Chem. Phys. 119, 5558 (2003) [PDF^∗, 140K] .
• D. Neuhauser and R. Baer, "A Two-Grid Time-Dependent Formalism for the Maxwell Equation", J. Theo. and Comp. Chem. 2, 537-546 (2003) [PDF^∗, 246K] .
• R.Baer, D. Neuhauser, P.R. Zdanska and N. Moiseyev, "Ionization and high-order harmonic generation in aligned benzene by a short intense circularly polarized laser pulse", Phys Rev A 68, 043406 (2003) [PDF^∗, 289K] .
• D. Neuhauser, R. Baer and R. Kosloff, "Quantum soliton dynamics in vibrational chains: Comparison of fully correlated, mean field, and classical dynamics", J. Chem. Phys. 118, 5729 (2003) [PDF^∗, 343K] .
• A. Luchow, D. Neuhauser, J. Ka, R. Baer, J. Chen and V. A. Mandelshtam, "Computing energy levels by inversion of imaginary-time cross-correlation functions", J. Phys. Chem. A 107, 7175 (2003)[PDF^∗, 75K] .
• C. Liu, D. Walter, D. Neuhauser and R. Baer, "Molecular Recognition and Conductance in Crown Ethers", JACS 125, 13936-13937 (2003) [PDF^∗, 103K] .
• S. M. Anderson, D. Neuhauser and R. Baer, "Trajectory-Dependent Cellularized Frozen Gaussians, a new approach for semiclassical dynamics: theory and application to He-Naphtalene eigenvalues", J. Chem. Phys. 118 , 9103-9108 (2003) [PDF^∗, 175K] .
• R. Baer and D. Neuhauser, "Many-body scattering formalism of quantum molecular conductance", Chem. Phys. Lett. 374, 459 (2003) [PDF^∗, 175K] .
• R. Baer and D. Neuhauser, "Ab-initio electrical conductance of a molecular wire", Int. J. Q. Chem., 91, 524 (2003) [PDF^∗, 175K] .
• G. Bussiere, C. Reber, D. Neuhauser, D. A. Walter and J. I. Zink, "Molecular properties obtained by analysis of electronic spectra containing interference dips. Comparisons of analytical equations and exact models based on coupled potential energy surfaces", J. Phys. Chem. A 107 1258-1267 (2003) [PDF^∗, 175K] .
• R. Baer and D. Neuhauser, Shifted Contour Auxiliary Field Monte Carlo, in “Recent Advances in Quantum Monte Carlo Methods II”, editors: W. A. Lester Jr., S. Rothstein and S. Tanaka, World Scientific Pub., 23 pp (2002) [PDF^∗, 175K] .
• R. G. Sadygov and D. Neuhauser, "Dynamics of primary charge separation in bacterial photosynthesis using the multilevel Redfield-Davies secular approach", Int. J. Quantum Chem., 87, 254-263 (2002) [PDF^∗, 175K] .
• R. Baer and D. Neuhauser, "Anti-coherence based molecular electronics: XOR-gate response", Chem. Phys., 281, 353 (2002).[PDF^∗, 175K] .
• R. Baer and D. Neuhauser, "Phase Coherent Electronics: A molecular switch based on quantum interference", JACS, 124, 4200 (2002) [PDF^∗, 175K] .
• A. K. Gupta and D. Neuhauser, "Rabi-oscillations-induced multiharmonic emission in a Maxwell-Schrödinger study of a dense sample of molecules",
  Int. J. Quant. Chem.,81, 260 (2001). [PDF^∗, 175K] .
• P. M. Felker, D. Neuhauser and W. Kim, "Efficient calculation of molecular constants and transition intensities in weakly bound species from J=0 eigenstates: Benzene-Ar as test case". J. Chem. Phys. 114, 1233 (2001).[PDF^∗, 175K] .
• D. Neuhauser, T.-J. Park, and J. I. Zink, "Analytical Derivation of Interference Dips in Molecular Absorption Spectra: Molecular Properties and Relationships to Fano's Antiresonance", Phys. Rev. Lett. 85, 5304 (2000) [PDF^∗, 175K] .
• S. M. Anderson, J. Ka, P. M. Felker and D. Neuhauser, "Semiclassical vs. Exact Eigenvalues of He-Benzene using cross-correlation Filter-Diagonalization", Chem. Phys. Lett. 328, 516 (2000) [PDF^∗, 175K] .
• R. Baer and D. Neuhauser, "Molecular electronic structure using auxiliary field Monte Carlo, plane waves and pseudopotentials", J. Chem. Phys., 112, 1679 (2000) [PDF^∗, 175K] .
• S. M. Anderson, R. G. Sadygov, and D. Neuhauser, "Quantum dynamics and spectroscopy", Encyclopedia of Physical Chemistry and Chemical Physics, Jack Moore, Nicholas Spencer and Emily Carter, Eds., Institute of Physics (2001)
• W. Kim, D. Neuhauser, M. R. Wall, and P. M. Felker, "Six-dimensional calculations of intermolecular states in molecule-large molecule complexes by filter diagonalization:  Benzene—H₂O", J. Chem. Phys. 110, 8461 (1999) [PDF^∗, 175K] .
• S. M. Anderson, T. J. Park and D. Neuhauser, "Local Propagating Gaussians:  Flexible vs. Frozen Widths", Phys. Chem.Chem. Phys. 1, 1343 (1999) [PDF^∗, 175K] .
• D. A. McCormack, G.-J. Kroes, and D. Neuhauser, "Resonance affected scattering:  Comparison of two hybrid methods involving filter diagonalization and the Lanczos method", J. Chem. Phys. 109, 5177 (1998) [PDF^∗, 175K] .
• R. Baer, M. Head-Gordon and D. Neuhauser, "Shifted-contour auxiliary field Monte Carlo for ab initio electronic structure:  Straddling the sign problem", J. Chem. Phys. 109, 6219 (1998)  [PDF^∗, 175K] .