Publications (since 2005)

  • 182. N. C. Bradbury, C. Chuang, A. P. Deshmukh, E. Rabani, R. Baer, J. R. Caram and D. Neuhauser, Stochastically Realized Observables for Excitonic Molecular Aggregates J. Phys. Chem. A 124, 10111-10120, 2020 DOI: 10.1021/acs.jpca.0c07953 [PDF]
  • 181. W. Li and D. Neuhauser, Real space norm-conserving projector-augmented-wave method, Phys. Rev. B, 102, 195118 (2020). DOI: 10.1063/1.5114984 [PDF]
  • 180. A. J. Lee, M. Chen, W. Li, D. Neuhauser, R. Baer and E. Rabani, Dopant levels in large nanocrystals using stochastic optimally tuned range-separated hybrid density functional theory, Phys. Rev. B, 102, 035112 (2020). DOI: 10.1103/PhysRevB.102.035112 [PDF]
  • 179. W. Dou, M. Chen, T. Takeshita, R. Baer, D. Neuhauser and E. Rabani, Range-Separated Stochastic Resolution of Identity: Formulation and Application to Second Order Green's Function Theory, J. Chem. Phys., 153, 074113 (2020). DOI: 10.1063/1.5114984 [PDF]
  • 178. E. Arnon, E. Rabani, D. Neuhauser and R. Baer, Efficient Langevin dynamics for “noisy” forces, J. Chem. Phys., 152, 161103 (2020). DOI: 10.1063/5.0004954 [PDF]
  • 177. X. Zhang, G. Lu, R. Baer, E. Rabani and D. Neuhauser, Linear-response time-dependent density functional theory with stochastic range-separated hybrids, J. Chem. Theory Comput., 16, 1064-1072 (2020). DOI: 10.1021/acs.jctc.9b01121 [PDF]
  • 176. M. Chen, R. Baer, D. Neuhauser and E. Rabani, Energy window stochastic density functional theory, J. Chem. Theory Phys., 151, 114116 (2019). DOI: 10.1063/1.5114984 [PDF]
  • 175. W. Dou, T. Takeshita, M. Chen, R. Baer, D. Neuhauser and E. Rabani, Stochastic Resolution of Identity for Real-Time Green's Function: Ionization Potential and Quasi-Particle Spectrum, J. Chem. Theory Comput., 15, 6703-6711 (2019). DOI: 10.1021/acs.jctc.9b00918 [PDF]
  • 174. T. Takeshita, W. Dou, D. Smith, W. De Jong, R. Baer, D. Neuhauser and E Rabani, Stochastic Resolution of Identity Second-Order Matsubara Green's Function Theory, J. Chem. Phys., 151, 04414 (2019). [PDF]
  • 173. W. Li, M. Chen, E. Rabani, R. Baer and D. Neuhauser, Stochastic embedding DFT: Theory and application to p-nitroaniline in water, J. Chem. Phys., 151 , 174115 (2019). [PDF]
  • 172. V. Vlcek, R. Baer and D. Neuhauser, Stochastic Time-Dependent DFT with Optimally Tuned Range-Separated Hybrids: Application to Excitonic Effects in Large Phosphorene Sheets, J. Chem. Phys., 150, 184118 (2019). [PDF]
  • 171. V. Vlcek, E. Rabani, R. Baer and D. Neuhauser, Nonmonotonic band gap evolution in bent phosphorene nanosheets, Phys. Rev. Matt., 3, 064601 (2019). [PDF]
  • 170. Z. Bacic, V. Vlcek, D. Neuhauser and P. Felker, Effects of symmetry breaking on the translation–rotation eigenstates of H2, HF, and H2O inside the fullerene C60, Faraday Discuss., 212, 547-567 (2018). [PDF]
  • 169. M. Abubekerov, V. Vlcek, J. Wei, M. Junnian, M. E. Miehlich, S. M. Quan, K. Meyer, D. Neuhauser and P. Diaconescu, Exploring Oxidation State-Dependent Selectivity in Polymerization of Cyclic Esters and Carbonates with Zinc(II) Complexes, iScience 7 , 120-131 (2018). [PDF]
  • 168. M. Chen, R. Baer, D. Neuhauser and E. Rabani, Overlapped Embedded Fragment Stochastic Density Functional Theory for Covalently Bonded Materials, J. Chem. Phys., in press (2019). [PDF]
  • 167. M. Fabian, B. Shpiro, E. Rabani, D. Neuhauser and R. Baer, Stochastic Density Functional Theory, submitted for publication. [PDF]
  • 166. V. Vlcek, R. Baer, E. Rabani and D. Neuhauser, Simple eigenvalue-self-consistent ΔGW0, J. Chem. Phys. 149, 174107, (2018). [PDF]
  • 165. C. C. Zhao, V. Vlcek, D. Neuhauser and B. J. Schwartz, Thermal Equilibration Controls H Bonding and the Vertical Detachment Energy of Water Cluster Anions, J. Chem. Phys. Lett., 9, 5173-5178 (2018). [PDF]
  • 164. V. Vlcek, W. Li, R. Baer, E. Rabani and D. Neuhauser, Swift GW beyond 10,000 electrons using sparse stochastic compression, Phys. Rev. B, 98, 075107 (2018). [PDF]
  • 163. S. Hernandez, Y. Xia, V. Vlcek, R. Boutelle, R. Baer, E. Rabani and D. Neuhauser, First principles absorption spectra of Au nanoparticles: from quantum to classical, Molecular Physics, 116, 2506-2511 (2018). [PDF]
  • 162. D. G. A. Smith, L. A. Burns, D. A. Sirianni, D. R. Nascimento, A. Kumar, A. M. James, J. B. Schriber JB, T. Zhang, B. Zhang, A. S. Abbott, E. J. Berquist, M. H. Lechner, L. A. Cunha, A. G. Heide, J. M. Waldrop, T. Y. Takeshita, A. Alenaizan, D. Neuhauser, R. A. King, A. C. Simmonett, J. M. Turney, H. F. Schaefer, F. A. Evangelista, A. E. DePrince, T. D. Crawford, K. Patkowski and C. D. Sherrill, Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development, J. Chem. Theory Comput., 14, 3504-3511 (2018). [PDF]
  • 161. Y. Cytter, E. Rabani, D. Neuhauser and R. Baer, Stochastic Density Functional Theory at Finite Temperatures, Phys. Rev. B, 97, 115207 (2018). [PDF]
  • 160. P. M. Felker, V. Vlcek, I. Hietanen, S. FitzGerald, D. Neuhauser and Z. Bacic, Explaining the symmetry breaking observed in the endofullerenes H2@C60, HF@C60, and H2O@C60, Phys. Chem. Chem. Phys., 19, 31274-31283 (2017). [PDF]
  • 159. V. Vlcek, E. Rabani and D. Neuhauser, Quasiparticle spectra from molecules to bulk, Phys. Rev. Materials, 2, 030801(R) (2018). [PDF]
  • 158. T. Y. Takeshita, W. A. de Jong, D. Neuhauser, R. Baer and E. Rabani, A stochastic formulation of the resolution of identity: Application to second order Møller-Plesset perturbation theory, J. Chem. Theory Comput., 13, 4605 (2017). [PDF]
  • 157. E. Arnon, E. Rabani, D. Neuhauser and R. Baer, Equilibrium configurations of large nanostructures using embedded-fragment stochastic density functional theory, J. Chem. Phys., 146, 22411 (2017). [PDF]
  • 156. R. C. Boutelle, X. Yi, D. Neuhauser and S. Weiss, SOFI for Plasmonics: Extracting Near-field Intensity in the Far-Field at High Density, ArXiv 1710.10552 (2017) [PDF]
  • 155. V. Vlcek, E. Rabani, D. Neuhauser and R. Baer, Stochastic GW calculations for molecules, J. Chem. Theory Comput. 13, 4997 (2017). [PDF]
  • 154. A. Yamada, D. Neuhauser and R. Vallee, Path-selective lasing in nanostructures based on molecular control of localized surface plasmons, Nanoscale, 8, 18476-18482 (2016). [PDF]
  • 153. D. Neuhauser, R. Baer and D. Zgid, Stochastic self-consistent Green's function second-order perturbation theory (sGF2), ArXiv: 1603.04141 (2016). [PDF]
  • 152. H. Eshet, R. Baer, D. Neuhauser, and E. Rabani, Theory of Highly Efficient Multiexciton Generation in Type II Nanorods, Nature Comm., 7, 13178 (2016). [PDF]
  • 151. R. Boutelle, D. Neuhauser and S. Weiss, Far-Field Super-Resolution Detection of Plasmonic Near-Fields, ACS Nano, 10, 7955-7962 (2016). [PDF]
  • 150. V. Vlček, H. R. Eisenberg, G. Steinle-Neumann, E. Rabani, D. Neuhauser and R. Baer, Spontaneous Charge-Carrier Localization in Extended One-Dimensional Systems, Phys. Rev. Lett., 116, 186401 (2016). [PDF]
  • 149. D. Neuhauser, E. Rabani, Y. Cytter and R. Baer, Stochastic Optimally-Tuned Range-Separated Hybrid Density Functional Theory, J. Phys. Chem. A 120, 3071-3078 (2016). [PDF]
  • 148. D. Jin, Q. Hu, D. Neuhauser, F. von Cube, Y. Yang, R. Sachan, T. S. Luk, D. C. Bell and N. X. Fang, Quantum-Spillover Enhanced Surface-Plasmonic Absorption at the Interface of Silver and High-Index Dielectrics, Phys. Rev. Lett. 115 193901 (2015). [PDF]
  • 147. E. Rabani, R. Baer and D. Neuhauser, Time-dependent Stochastic Bethe-Salpeter Approach‏, Phys. Rev. B, 91, 23502 (2015). [PDF]
  • 146. Y. Gao, D. Neuhauser, R. Baer and E. Rabani, Sublinear scaling for time-dependent stochastic density functional theory, J. Chem. Phys., 142, 034106 (2014). [PDF]
  • 145. Y. Cytter, D. Neuhauser and R, Baer, Metropolis Evaluation of the Hartree–Fock Exchange Energy, J. Chem. Theo. Comp., 10, 4317 (2014). [PDF]
  • 144. H. Eshet, R. Baer, D. Neuhauser and E. Rabani, Multiexciton Generation in Seeded Nanorods, J. Phys. Chem. Lett., 5, 2580-2585 (2014) (Communication). [PDF]
  • 143. D. Neuhauser, R. Baer and E. Rabani, Embedded fragment stochastic density functional theory, J. Chem. Phys., 141, 041102 (2014) (Communication). [PDF]
  • 142. D. Neuhauser, Y. Gao, C. Arntsen, C. Karshenas, E. Rabani and R. Baer, Breaking the theoretical scaling limit for predicting quasi-particle energies: The stochastic GW approach, Phys. Rev. Lett., 113, 076402 (2014) (Editor's choice), [PDF]. [Supporting Information].
  • 141. H. Xiang, X. Zhang, D. Neuhauser and G. Lu Size-Dependent Plasmonic Resonances from Large-Scale Quantum Simulations, J. Phys. Chem. Lett., 5, 1163-1169 (2014), ].
  • 140. Q. Ge, Y. Gao, R. Baer, E. Rabani and D. Neuhauser, A guided stochastic energy-domain formulation of the second order Mller-Plesset perturbation theory, J.Phys. Chem. Lett., 5, 185-189 (2014), [PDF].
  • 139. J. C. Aguirre, C. Arntsen, S. Hernandez, R. Huber, A. M. Nardes, M. Halim, D. Kilbride, Y. Rubin, S. H. Tolbert, N. Kopidakis, B. J. Schwartz and D. Neuhauser, Understanding Local and Macroscopic Electron Mobilities in the Fullerene Network of Conjugated Polymer-based Solar Cells: Time-Resolved Microwave Conductivity and Theory, Adv. Func. Mater., 24, 784-792(2014), [PDF]
  • 138. S. Sik Lee, S-W. Jang, K. Park, E. C. Jang, J-Y. Kim, D. Neuhauser and S. Lee, A Mechanistic Study of Graphene Fluorination, J. Phys. Chem. C 117, 5407-5415 (2013), [PDF].
  • 137. Y.Gao and D. Neuhauser, Dynamical embedding: Correct quantum response from coupling TDDFT for a small cluster with classical near-field electrodynamics for an extended region, J. Chem. Phys., 138, 181105 (2013) (Communication), [PDF].
  • 136. R. Baer, D. Neuhauser and E. Rabani and R. Baer, Self-averaging stochastic Kohn-Sham density functional theory, Phys. Rev. Lett., 111, 106402 (2013), [PDF].
  • 135. D. Neuhauser, E. Rabani and R. Baer, Expeditious Stochastic Calculation of Random-Phase Approximation Energies for Thousands of Electrons in 3 Dimensions J. Phys. Chem. Lett., 4, 1172-1176 (2013) (Communication), [PDF].
  • 134. R. C. Boutelle, Y. Gao, C. A. Arntsen and D. Neuhauser, Nanodentures and mechanical electrodynamics: 3D relative orientation of plasmonic nanoarches from absorption spectra, J. Phys. Chem. C, 117, 9381-9385 (2013), [PDF].
  • 133. C. A. Arntsen, R. Reslan, S. Hernandez, Y. Gao, and D. Neuhauser, Direct delocalization for calculating electron transfer in fullerenes Int. J. Quant. Chem. , 113, 1885-1889 (2013), [PDF].
  • 132. D. Neuhauser, E. Rabani and R. Baer, Expeditious stochastic approach for MP2 energies in large electronic systems Monte Carlo calculation of the exchange energy, J. Chem. Theory Comput., 9, 24-27 (2012) (Communication), [PDF].
  • 131. R. Baer and D. Neuhauser, Monte Carlo calculation of the exchange energy, J. Chem. Phys. , 137, 051103 (2012) (Communication), [PDF].
  • 130. Y. Gao and D. Neuhauser, Dynamical quantum-electrodynamics embedding: Combining time-dependent density functional theory and the near-field method, , J. Chem. Phys. 137, 074113 (2012). [PDF].
  • 129. R. Reslan, K. Lopata, C. Arntsen, N. Govind and D. Neuhauser, Electron transfer beyond the static picture: A TDDFT/TD-ZINDO study of a pentacene dimer, J. Chem. Phys. 137, 22A502 (2012). [PDF].
  • 128. S. Li, Y. Gao and D. Neuhauser, Near-field for electrodynamics at sub-wavelength scales: Generalizing to an arbitrary number of dielectrics, J. Chem. Phys. 136, 234104 (2012), [PDF].
  • 127. D. Neuhauser, Nanopolaritonics with a Continuum of Molecules: Simulations of Molecular-induced Selectivit in Plasmonics Transport through a Continuous Y-Shape, J. Chem. Phys. 135, 204305 (2011) [PDF] .
  • 126. K. Lopata, R. Reslan, M. Kowalska, D. Neuhauser, N. Govind and K. Kowalski, Excited-state studies of polyacenes: A comparative picture using EOMCCSD, CR-EOMCCSD(T), range-separated (LR/RT)-TDDFT, TD-PM3 and TD-ZINDO, J. Chem. Theo. Comp. 7, 3686 (2011) [PDF] .
  • 125. A. Coomar, C. Arntsen, S. Pistinner, K. Lopata and D. Neuhauser, NF: Near-Field Finite-Difference Time-Dependent Method for Simulation of Electrodynamics on Small Scales, J. Chem. Phys. 135, 084121 (2011) , 793K] .
  • 124. D. Neuhauser, C. Arntsen and K. Lopata, Molecular Nanopolaritonics, Encyclopedia on Nanotechnology, (book chapter) (2012)
  • 123. 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) , 384K] .
  • 122. L. A. Bartell, R. Reslan, M. R. Wall, R. D. Kennedy and D. Neuhauser, Electron Transfer with a TD-Shift: a Linear Response Time-Dependent Method, Chem. Phys., 391, 62 (2011). Chem. Phys. 391, 084121 (2011) [PDF, 793K] .
  • 121. 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] .
  • 120. 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] .
  • 119. 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] .
  • 118. 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] .
  • 117. 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] .
  • 116. 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] .
  • 115. 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] .
  • 114. 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] .
  • 113. 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] .
  • 112. D. Neuhauser and K. Lopata, Quantum Drude friction for time-dependent density-functional theory, J. Chem. Phys. 129, 134106 (2008) [PDF, 673K] .
  • 111. 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] .
  • 110. 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] .
  • 109. 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] .
  • 108. 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] .
  • 107. 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] .
  • 106. S.-W.Park, S. Lee and D. Neuhauser, Geometry, Chemical Bonding, and Electronic Spectra of Si(n) and Si(n)-Glycine (n = 3-5) ComplexesJ. Phys. Chem. A 110, 7173 (2006)  [PDF, 267K] .
  • 105. I. V. Ovchinnikov and Daniel Neuhauser, 1D composite fermions: Bogoliubov-like mode in the Tonks-Girardeau gas, Europhysics Letters. 74, 785 (2006)  [PDF, 178K] .
  • 104. R. Baer and D. Neuhauser, Theoretical studies of molecular scale near-field electron dynamics, J. Chem. Phys. 125, 074709 (2006) [PDF, 366K] .
  • 103. 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] .
  • 102. I. V. Ovchinnikov and Daniel Neuhauser, Orbital-free tensor density functional theory, J. Chem. Phys. 124, 024105 (2006)  [PDF, 114K] .
  • 101. 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] .
  • 100. 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] .
  • 99. G. Y. Sirat, K. Wilner and D. Neuhauser Uniaxial crystal interferometer: principles and forecaster applications to imaging astrometry", Optics Express 13, 6310-6322 (2005)

  • 98. I. V. Ovchinnikov and Daniel Neuhauser, Spintronics birefringence with an extended molecular loop-wire or spiral coupling J. Chem. Phys. 123, 204714 (2005) [PDF]
  • 97. 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]
  • 96. 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]
  • 95. 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]
  • 94. R. Baer and D. Neuhauser, Density Functional Theory with Correct Long-Range Asymptotic Behavior Phys. Rev. Lett. 94, 043002 (2005). [PDF]