Research activities and selected publications

*  Collective excitations and quantum plasmonics

  Shiwu Gao, and Z. Yuan, Emergence of collective plasmon excitation in a confined one-dimensional electron gas, Phys. Rev. B72, 121406 (R) (2005).

  Z. Yuan and Shiwu Gao, Linear response study of plasmon excitation in  metallic thin films: layer-resolved hybridization and dispersion, Phys. Rev. B73, 155411 (2006).

  Jun Yan, Zhe Yuan, and Shiwu Gao, End and Central plasmon resonances in linear atomic chains, Phys. Rev. Lett. 98, 216602 (2007).

  Z. Yuan and Shiwu Gao, Landau damping and lifetime oscillation of surface plasmons in metallic thin films, Surface Science 602, 460 (2008).

  J. Yan and Shiwu Gao, Plasmon resonances in linear atomic chains: free electron behavior and anisotropic screening of d electrons, Phys. Rev. B78, 235413 (2008).

  S. Peng, P. Nordlander, and Shiwu Gao, Quantum Mechanical study of the coupling of plasmon excitations to atomic scale electron transport, J. Chem. Phys. 134, 074701 (2011).

  Z. Yuan, Y. Jiang, Y. Gao, M. Kll, Shiwu Gao, Symmetry-dependent screening of surface plasmons in ultrathin supported films: Al/Si, Phys. Rev. B83, 165452 (2011).

 

*  Water at metal surfaces and interfaces

  S. Meng, L. F. Xu, E. G. Wang, and Shiwu Gao, Vibrational recognition of hydrogen-bonded water networks on a metal surface, Phys. Rev. Lett. 89, 176104 (2002).

  S. Meng, E. G. Wang, and Shiwu Gao, A molecular picture of hydrophilic and hydrophobic interactions from ab initio DFT calculations, J. Chem. Phys. 119, 7617 (2003).

  S. Meng, E. G. Wang, and Shiwu Gao, Water adsorption on metal surfaces: a general picture from density functional theory studies, Phys. Rev. B69, 195404 (2004).

  S. Meng, D. C. Charkarov, B. Kasemo, and Shiwu Gao,  Two dimensional hydration shells of alkali metal ions on a hydrophobic surface, J. Chem. Phys. 121, 12572 (2004).

  S. Meng, E. G. Wang, and Shiwu Gao, Pressure induced phase transition of confined water from ab initio molecular dynamics simulations, J. Phys. Cond. Matt. 16, 8851-8859 (2004).

  S. Meng, E. G. Wang, Ch. Frischkorn, M. Wolf, Shiwu Gao, Consistent picture  for the wetting structure of water/Ru(0001), Chem. Phys. Lett. 402, 384-388 (2005).

  Y. Yang, S. Meng, L. F. Xu, E. G. Wang, and Shiwu Gao, Dissolution dynamics of NaCl nanocrystal in liquid water, Phys. Rev. E72, 012602 (2005).

 

*  Lindblad approach to quantum dissipation

  Shiwu Gao, Dissipative quantum dynamics with a Lindblad functional, Phys. Rev. Lett. 79, 3101--3104 (1997).

  Shiwu Gao, Lindblad approach to quantum dynamics of open systems, Phys. Rev. B57, 4509 (1998).

  Shiwu Gao, Dissipative quantum dynamics at surfaces, a nonlinear coupling model, Phys. Rev. B60, 15609 (1999).

  Shiwu Gao, Johan Stromquist, and B. I. Lundqvist, Dissipative quantum dynamics in 2D: Anisotropic dissipation and selective bond-breaking in surface  photochemistry, Phys. Rev. Lett. 86, 1805 (2001).

 

*  Femtosecond surface photochemistry

  Shiwu Gao, D. G. Busch, and W. Ho, Femtosecond dynamics of electron vibrational heating and desorption, Surf. Sci. Lett. 344, L1252--L1258 (1995).

  Shiwu Gao, B. I. Lundqvist, and W. Ho, Hot-electron-induced vibrational heating at surface: importance of a quantum-mechanical description, Surf. Sci. Lett. 341, L1031--L1036 (1995).

  Shiwu Gao, Quantum kinetic theory of vibrational heating and bond-breaking by hot electrons, Phys. Rev. B 55, 1876--1886 (1997).

  D. G. Busch, Shiwu Gao, R. A. Pelak, M. F. Booth, and W. Ho, Femtosecond desorption dynamics probed by time-resolved final-state velocity measurements, Phys. Rev. Lett. 75, 673--676 (1995).

  Johan Stromquist and Shiwu Gao, Quantum mechanical wavepacket calculation of photoinduced reaction:O2/Pt(111), J. Chem. Phys. 106, 5751--5760 (1997).

  Shiwu Gao, Johan Stromquist, and B. I. Lundqvist, Dissipative quantum dynamics in 2D: Anisotropic dissipation and selective bond-breaking in surface  photochemistry, Phys. Rev. Lett. 86, 1805 (2001).

 

*  Theory of atomic and molecular manipulations with STM

  Shiwu Gao, M. Persson and B. I. Lundqvist, Atomic switch proves importance of electron-hole pairs in processes on metal surfaces? Solid State Commun. 84, 271--273 (1992).

  Shiwu Gao, M. Persson and B. I. Lundqvist, Theoretical investigation of the mechanism for Xe transfer in the atomic switch, J. Electron Spectroscopy and Related Phenomena, 64/65, 665--670 (1993).

  Shiwu Gao, M. Persson and B. I. Lundqvist, Theory of atom transfer in scanning tunneling microscope, Phys. Rev. B 55, 4825--4836 (1997).

  B. C. Stipe, M. A. Rezaei, W. Ho, S. Gao, M. Persson, and B. I. Lundqvist, Single molecule dissociation by tunnelling electrons, Phys. Rev. Lett. 78, 4410--4413 (1997).

  K. Liu, and Shiwu Gao, Excitation of frustrated translation and nonadiabatic adatom hopping induced by inelastic tunneling, Phys. Rev. Lett. 95, 226102 (2005).

  K. Liu and Shiwu Gao, Adsorbate vibration and resonance lifetime broadening of a cobalt adatom on a Cu(111) surface, Phys. Rev. B 74, 195433 (2006).

 

*  Surface image states and field induced states

  Shiwu Gao and B. I. Lundqvist, Auger decay of surface Rydberg states, Progr. Theor. Phys. Suppl. 106, 405--410 (1991).

  Shiwu Gao and B. I. Lundqvist, Two-dimensional electron gas in Rydberg surface states; Limits set by Auger decay, Solid State Commun. 84, 147--150 (1992).

  Zhongwen Li and Shiwu Gao, Band theoretical calculation of image states on a metal surface, Phys. Rev. B 50, 15349--15352 (1994).  

  Shiwu Gao and David C. Langreth, Image state mediated electron transfer at surfaces, Surf. Sci. Lett., 398 (3), L314-L319 (1998).

  H. Liu, J. Yan, H. W. Zhao, Shiwu Gao and D. M. Chen, Confinement effect on scattering states in a thin lead film, Phys. Rev. B76, 113403 (2007).

 

*  Chemisorption and charge transfer

  Shiwu Gao and Dingsheng Wang, Non-metallic behavior for Cs/GaAs(110), Phys. Rev. B 44, 8812--8817 (1991).

  Shiwu Gao and Dingsheng Wang, An embedding scheme for calculating charge transfer between adsorbatesand metal substrates, J. Phys. Cond. Matt. 2, 2187--2197 (1990).

  B. Hellsing and Shiwu Gao, Molecular oxygen on metals, Chem. Phys. Lett. 187, 137--142 (1991).

  Lieping Zhong, Shiwu Gao, and Dingsheng Wang, Interaction in a chemisorption system of the submonolayer Cs on InP(110) substrate, Phys. Rev. B 47, 9791--9796 (1993).

 

*  Electronic structure methods and parallel computing

  Shiwu Gao and Dingsheng Wang, An embedding scheme for calculating charge transfer between adsorbatesand metal substrates, J. Phys. Cond. Matt. 2, 2187--2197 (1990).

  Zhongwen Li and Shiwu Gao, Band theoretical calculation of image states on a metal surface, Phys. Rev. B 50, 15349--15352 (1994).

  Shiwu Gao, Linear-scaling parallelization of the WIEN package with MPI, Comput. Phys. Commun. 153, 190 (2003).

  Z. Yuan and Shiwu Gao, Linear response approach to collective electronic excitations in solids and at surfaces, Comput. Phys. Commun. 180, 466 (2009).