Publications

Journal Articles

• 79) Excited states from GW/BSE and Hartree-Fock theory: effects of polarizability and transition type on accuracy of excited states,
  D. T. Waide and C. H. Patterson, Journal of Chemical Physics 161, 224108 (2024)
• 78) Molecular Ionization Energies from GW and Hartree-Fock Theory: Polarizability, Screening, and Self-Energy Vertex Corrections,
  C. H. Patterson, Journal of Chemical Theory and Computing 20, 7479 (2024)
• 77) Positron annihilation and binding in aromatic and other ring molecules,
  E. Arthur-Baidoo, J. R. Danielson, C. M. Surko, J. P. Cassidy, and S. K. Gregg, J. Hofierka, B. Cunningham, C. H. Patterson and D.G. Green, Physical Review A, 109, 062801 (2024)
• 76) Many-body theory calculations of positron binding to halogenated hydrocarbons,
  J. P. Cassidy, J. Hofierka, B. Cunningham, C.M. Rawlins, C.H. Patterson and D.G. Green, Physical Review A, 109, L040801 (2024)
• 75) Spectroscopic Identification of the Charge Transfer State in Thiophene/Fullerene Heterojunctions: Electroabsorption Spectroscopy from GW/BSE Calculations,
  S.R. Sahoo and C. H. Patterson, J. Phys. Chem. C 127, 15928 (2023)
• 74) Many-Body Theory Calculations of Positron Scattering and Annihilation in H₂, N₂ and CH₄,
  C.M. Rawlins, J. Hofierka, B. Cunningham, C.H. Patterson and D. Green, Phys. Rev. Lett. 130, 263001 (2023)
• 73) TDDFT versus GW/BSE methods for prediction of light absorption and emission in a TADF emitter
  D. Chaudhuri and C. H. Patterson, J. Phys. Chem. A, 126, 9627 (2022)
• 72) Charge transfer excitons in π-stacked thiophene oligomers and P3[Alkyl]HT crystals: CIS calculations and electroabsorption spectroscopy
  S.R. Sahoo and C. H. Patterson, J. Chem. Phys. 157, 074901 (2022)
• 71) Many-body theory of positron binding to polyatomic molecules
  J. Hofierka, B. Cunningham, C. M. Rawlins, C. H. Patterson and D. G. Green, Nature 606, 688 (2022)
• 70) Density fitting in periodic systems: Application to TDHF in diamond and oxides
  C. H. Patterson, J. Chem. Phys. 153, 064107 (2020)
• 69) Excited states of molecular and crystalline acetylene: application of TDHF and BSE via density fitting methods
  C. H. Patterson, Mol. Phys. 119, 1792568 (2020)
• 68) Photoabsorption Spectra of Small Na Clusters: TDHF and BSE versus CI and experiment
  C. H. Patterson, Phys. Rev. Mater. 3, 043804 (2019)
  Preprint Supporting Information
• 67) Optical excitations of polyacenes and bacteriochlorophyll-A using GW and Bethe-Salpeter equation approach in the Exciton code
  C. H. Patterson, Preprint Supporting Information
• 66) Defects at the Si(001)/a-SiO2 interface: Analysis of structures generated with classical force fields and density functional theory
  E. Mehes and C. H. Patterson, Phys. Rev. Mater. 1, 044602 (2017)
• 65) Group V adsorbate structures on vicinal Ge(001) surfaces determined from the optical response
  S. Banerjee, C. H. Patterson and J. F. McGilp, Appl. Phys. Lett. 110, 233903 (2017)
• 64) Dielectric anisotropy of the GaP/Si(001) interface from first principles theory
  P. Kumar and C. H. Patterson, Phys. Rev. Lett. 118 237403 (2017)
• 63) Reflectance anisotropy of the Si(111)-(5x2)Au surface
  C. H. Patterson, S. Banerjee and J. F. McGilp, Phys. Rev. B 94, 165417 (2016)
• 62) Atomic and electronic structures of Si(111)-(√3x√3)R30-Au and (6x6)-Au surfaces
  C. H. Patterson, J. Phys. Condens. Matter 27, 475001 (2015)
• 61) Reflectance anisotropy of the anatase TiO₂(001)-(4x1) surface P. Kumar and C. H. Patterson, J. Phys. Condens. Matter 26, 445006 (2014)
• 60) Hybrid DFT calculation of 57Fe NMR resonances and orbital order in magnetite
  C. H. Patterson, Phys. Rev. B 90, 075134 (2014)
• 59) Reflectance anisotropy spectroscopy of clean and Sb covered Ge(001) surfaces and comparison with Si(001) surfaces
  S. Banerjee, J. F. McGilp and C. H. Patterson, Phys. Stat. Sol. B 252, 78 (2015)
• 58) Reflectance anisotropy of Si(111)-(3x1)Li and Ag surfaces
  S. Jorgji, J. F. McGilp and C. H. Patterson, Phys. Rev. B 87, 195304 (2013)
• 57) Transition levels of defects in ZnO: Total energy and Janak's theorem methods
  Aurab Chakrabarty and Charles H. Patterson, J. Chem. Phys. 137, 054709 (2012)
• 56) Validity of the HREELS surface dipole selection rule at semiconductor surfaces: Si(001)-(2x1)H/D
  Charles H. Patterson, EPL 98 66001 (2012)
• 55) High resolution electron energy loss spectroscopy of clean and hydrogen covered Si(001) surfaces: First principles calculations
  Charles H. Patterson, J. Chem. Phys. 137, 094701 (2012)
• 54) Optical and Phonon Excitations of Modified Pandey Chains at the Si(111)-2x1 surface
  Charles H. Patterson, Soumya Banerjee and John F. McGilp, Phys. Rev. B84 155314 (2011)
• 53) Defect Trapped Electrons and Ferromagnetic Exchange in ZnO
  Aurab Chakrabarty and Charles H. Patterson, Phys. Rev. B 84 054441 (2011)
• 52) Raman study of phonon modes in bismuth pyrochlores
  D. J. Arenas, L. V. Gasparov, Wei Qiu, J. C. Nino, Charles H. Patterson, and D. B. Tanner,
  Phys. Rev. B 82 214302 (2010)
• 51) First Principles Calculation of the Structure and Dielectric Properties of Bi₂Ti₂O₇
  Charles H. Patterson, Phys. Rev. B 82 155103 (2010)
• 50) Exciton: A Code for Excitations in Materials
  Charles H. Patterson, Mol. Phys. 108 3181 (2010)
• 49) Hybrid Density Functional Theory Applied to Magnetite: Crystal Structure, Charge Order and Phonons
  Andrew D. Rowan, Charles H. Patterson and L. V. Gasparov, Phys. Rev. B 79 205103 (2009)
• 48) Small polarons and magnetic anti-phase boundaries in Ca2−xNaxCuO2Cl2 (x=0.06,
  0.12): origin of striped phases in cuprates
  Charles H. Patterson, Phys. Rev. B 77 94523 (2008)
• 47) Electronic Structure and Lattice Vibrations of Ca₂CuO₂Cl2: a hybrid density functional study,
  Charles H. Patterson, Phys. Rev. B 77 115111 (2008)
• 46) Quasiparticle and Optical Excitations in Solid Ne and Ar: GW and BSE Approximations,
  Charles H. Patterson and S. Galamic-Mulaomerovic, AIP Conference Proceedings 963, 241 (2007)
• 45) Electronic Structure and Vibrational Spectra of Magnetite,
  Charles H. Patterson and Andrew D. Rowan, AIP Conference Proceedings 963, 371 (2007)
• 44) Comparison of hybrid density functional, Hartree-Fock and GW calculations on NiO
  Charles H. Patterson, International Journal of Quantum Chemistry 106, 3383 (2006)
• 43) Role of defects in ferromagnetism in Zn_1-xCo_xO: a hybrid density functional calculation
  Charles H. Patterson, Physical Review B 74, 144432 (2006).
• 42) Soft x-ray spectroscopic investigation of ferromagnetic Co-doped ZnO
  S. Krishnamurthy, C. McGuinness, L. S. Dorneles, M. Venkatesan, J. M. D. Coey, J. G. Lunney, C. H. Patterson, K. E. Smith, T. Learmonth, P.A. Glans, T. Schmitt and J.-H. Guo, J. Appl. Phys. 99, 08M111 (2006).
• 41) Charge ordered oxygen ions and bi- and tri-Mn polarons in La_0.5Ca_0.5MnO₃
  Charles H. Patterson, Mol. Phys. 103, 2507 (2005)
• 40) Competing crystal structures in La_0.5Ca_0.5MnO₃: conventional charge order versus Zener polarons
  Charles H. Patterson, Phys. Rev. B 72, 085125 (2005) and cond-mat/0405299
• 39) Band structures of rare gas solids within the GW approximation
  S. Galamic-Mulaomerovic and C.H. Patterson, Phys. Rev. B 71, 195103 (2005) and cond-mat/0409534
• 38) Ab initio many-body calculation of excitons in solid Ne and Ar
  S. Galamic-Mulaomerovic and C.H. Patterson, Phys. Rev. B 72, 035127 (2005) and cond-mat/0412584
• 37) Spin polaron effective magnetic model for La_0.5Ca_0.5MnO₃,
  N. Konstantinidis and C.H. Patterson, Phys. Rev. B 70, 064407 (2004) and cond-mat/0311197
• 36) Spin polaron electronic structure of La_0.5Ca_0.5MnO₃,
  C.H. Patterson and G. Zheng, J. Magn. Mag. Mater. 272-276 124 (2004).
• 35) Two approaches to teaching computational physics ,
  C.H. Patterson, Comput. Sci. Eng. 4, 64 (2002)
• 34) Ferromagnetic polarons in La_0.5Ca_0.5MnO₃ and La_0.33Ca_0.67MnO₃,
  G. Zheng and C.H. Patterson, Phys. Rev. B 67, 220404(R) (2003) and cond-mat/0302622
• 33) Exchange coupling in CaMnO₃ and LaMnO₃: Configuration interaction and the coupling mechanism,
  M. Nicastro and C.H. Patterson, Phys. Rev. B 65, 205111 (2002) and cond-mat/0111536
• 32) Multi-polar contributions to electron self-energies: extreme tight binding model,
  M. Nicastro and C.H. Patterson, J. Phys. Condens. Matt. 13, 1215 (2001).
• 31) Eigenfunctions of the inverse dielectric functions and response functions of silicon and argon,
  S. Galamic-Mulaomerovic, C.D. Hogan and C.H. Patterson, Phys. Stat. Sol. (a) 188, 1291 (2001).
• 30) Spin and orbital ordering in CaMnO₃ and LaMnO₃: UHF calculations and the Goodenough model,
  M. Nicastro, M. Kuzmin and C.H. Patterson, Comp. Mater. Sci. 17, 445 (2000).
• 29) The passage of gases through the liquid water/vapour interface: a simulation study,
  T. Somasundaram, R.M. Lynden-Bell and C.H. Patterson, Phys. Chem. Chem. Phys. 1, 143 (1999).
• 28) A simulation study of the kinetics of passage of CO₂ and N₂ through the liquid/vapour interface of water,
  T. Somasundaram, M. in het Panhuis, R.M. Lynden-Bell and C.H. Patterson, J. Chem. Phys. 111, 2190 (1999).
• 27) Optical gain and linewidth enhancement factor in bulk GaN,
  F. Renzoni, J. Donegan and C.H. Patterson, Semicond. Sci. Technol. 14, 517 (1999).
• 26) A molecular dynamics study of carbon dioxide in water: diffusion, structure and dynamics,
  M. in het Panhuis, C.H. Patterson and R.M. Lynden-Bell, Molecular Physics 94, 963 (1998).
• 25) Reflectance anisotropies of silicon surfaces: Interpretation of spectra in terms of surface excess susceptibilities,
  C.H. Patterson and C.D. Hogan, Surface Science 402/404, 586 (1998).
• 24) Reflectance anisotropy of silicon surfaces: Discrete dipole calculation,
  C.D. Hogan and C.H. Patterson, Phys. Rev. B 57, 14843 (1998).
• 23) Reflectivity and reflectance anisotropy of Si(100): A polarisable bond model,D. Herrendörfer and C.H. Patterson, Surface Science 375, 210 (1997)
• 22) Reflectance anisotropy of the Si(100) 1x2-As surface: Discrete dipole calculation,
  C.H. Patterson and D. Herrendörfer, J. Vac. Sci. Technol. A 15, 3036 (1997).
• 21) Dipole waves in semiconductors: The dielectric function and plasma oscillations of silicon,
  D. Herrendörfer and C.H. Patterson, J. Phys. Chem. Solids 58, 207 (1997).
• 20) 'The linear optical response', in Epioptics: Linear and nonlinear optical spectroscopy of surfaces and interfaces, Berlin, Springer 1995, J. McGilp, D. Weaire, C.H. Patterson, Eds., pp15 - 38, R. del Sole, A. Shkrebtii, Guo-Ping J., C.H. Patterson
• 19) Bond polarisabilities at the C(111)1x1-H surface and their application to three-wave mixing experiments,
  C.H. Patterson, Surface Science 304, 365 (1994).
• 18) A novel method for calculating bond-bond interactions of large systems,
  C.H. Patterson, Chemical Physics Letters 213, 59 (1992).
• 17) The Au-induced 5 × 2 reconstruction on Si(111),
  J. D. O'Mahony, C. H. Patterson, J. F. McGilp, F. M. Leibsle, P. Weightman and, C. F. J. Flipse, Surf. Sci. 277, L57 (1992).
• 16) Long bonds in silicon clusters: a failure of conventional Moller-Plesset perturbation theory,
  R. P. Messmer and C.H. Patterson, Chemical Physics Letters 192, 277 (1992).
• 15) Bond calculation of optical 2nd harmonic generation at gallium-terminated and arsenic terminated Si(111) surfaces,
  C.H. Patterson, D. Weaire, J.F. McGilp, Journal of Physics: Condensed Matter, 4, 4017 (1992).
• 14) Comparison of isoelectronic aluminium nitrogen and silicon carbon double bonds using valence bond methods,
  M.M. Lynam, L.V. Interrante, C.H. Patterson, R.P. Messmer, Inorganic Chemistry, 30, 1918 (1991).
• 13) Bonding and structures in silicon clusters: a valence bond interpretation,
  C.H. Patterson and R.P. Messmer, Phys. Rev. B 42, 7530 (1990).
• 12) Valence bonds in the main group elements 2: the sulfur oxides,
  C.H. Patterson and R.P. Messmer, J. Amer. Chem. Soc. 112, 4138 (1990)
• 11) The role of d functions in sulfur oxide molecules,
  C. H. Patterson and R. P. Messmer, J. Amer. Chem. Soc.111, 8059 (1989).
• 10) Photoelectron spectroscopy and chemical bonding - valence bond model viewpoint,
  R. P. Messmer, P. A. Schultz, S. H. Lamson, C. H. Patterson and H. Wang, ACS Symposium series Vol. 394, 199 (1989).
• 9) Structural compromise of the arsenic-terminated silicon (111) surface,
  C. H. Patterson and R. P. Messmer, Phys. Rev. B 39, 1372 (1989).
• 8) The binding site of CO on NiAl(110) determined by low energy ion scattering,
  C.H. Patterson and T.M. Buck, Surf. Sci. 218, 431 (1989).
• 7) Molecular pathways in the cyclotrimerization of acetylene on Pd(111): vibrational spectra of the C4H4 intermediate and its thermal decomposition products,
  C.H. Patterson, J.M. Mundenar, P.Y. Timbrell, A.J. Gellman, R.M. Lambert, Surf. Sci. 208, 93 (1989).
• 6) Molecular pathways in the cyclotrimerization of ethyne on palladium - role of the C4 intermediate,
  C.H. Patterson and R.M. Lambert, J. Amer. Chem. Soc. 110, 6871 (1988).
• 5) Preferential sputtering in dilute Cu-Ni alloys,
  I. Kamiya, T.M. Buck, T. Sakuri and C.H. Patterson, Nucl. Inst. Meth. B 33, 479 (1988)
• 4) Molecular mechanisms in the cyclotrimerization of acetylene to benzene on palladium(111),
  C.H. Patterson and R.M. Lambert, J. Phys. Chem. 92, 1266 (1988).
• 3) Structure and Properties of the Palladium Sulfur Interface S2 Chemisorption on Pd(111),
  C.H. Patterson and R.M. Lambert, Surf. Sci., 187, 339 (1987).
• 2) K-CO on Transition Metals:A Local Ionic Interaction,
  C.H. Patterson, P.A. Schultz and R.P. Messmer, J. Electrochem. Soc. 134, C139 (1987).
• 1) K-CO on Transition Metals:A Local Ionic Interaction,
  P.A. Schultz, C.H. Patterson and R.P. Messmer, J. Vac. Sci. Tech. A , 5, 1061 (1987).