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. K�ll, 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).

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).