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- Ponmile Oloyede, Gennady Mil'nikov, Hiroki Nakamura
- The Journal of chemical physics
- 2006

We present a generalized formulation of the trajectory surface hopping method applicable to a general multidimensional system. The method is based on the Zhu-Nakamura theory of a nonadiabatic transition and therefore includes the treatment of classically forbidden hops. The method uses a generalized recipe for the conservation of angular momentum after… (More)

- Yi Zhao, Gennady Mil'nikov, Hiroki Nakamura
- The Journal of chemical physics
- 2004

We consider a problem of calculating both thermal and microcanonical rate constants for nonadiabatic chemical reactions. Instead of using the conventional transition state theory, we use a generalized seam surface and introduce a concept of a coordinate dependent effective nonadiabatic transition probability based on the Zhu-Nakamura theory which can treat… (More)

- Hiroshi Kohguchi, Toshinori Suzuki, +4 authors Hiroki Nakamura
- The journal of physical chemistry. A
- 2008

The dynamics of the O(1D) + HCl --> OH + Cl(2P) reaction are investigated by a crossed molecular beam ion-imaging method and quasiclassical trajectory calculations on the three ab initio potential energy surfaces, the ground 1(1)A' and two excited (1(1)A'' and 2(1)A') states. The scattering experiment was carried out at collision energies of 4.2, 4.5, and… (More)

- Gennady Mil'nikov, Nobuya Mori, Yoshinari Kamakura, Tatsuya Ezaki
- Physical review letters
- 2009

Self-consistent calculations of quantum transport through a single donor atom in the semiconductor nanowire show intrinsic bistability of the nonequilibrium electronic state. We attribute this effect to two distinct ion screening mechanisms.

- Gennady Mil'nikov, Nobuya Mori, Yoshinari Kamakura
- Mathematical and Computer Modelling
- 2013

- Masashi Uematsu, Kohei M Itoh, Gennady Mil'nikov, Hideki Minari, Nobuya Mori
- Nanoscale research letters
- 2012

We have theoretically investigated the effects of random discrete distribution of implanted and annealed arsenic (As) atoms on device characteristics of silicon nanowire (Si NW) transistors. Kinetic Monte Carlo simulation is used for generating realistic random distribution of active As atoms in Si NWs. The active As distributions obtained through the… (More)

- G. Mil'nikov, N. Mori, Y. Kamakura, T. Ezaki
- 2008 International Conference on Simulation of…
- 2008

Recently, we have proposed a new method for device simulations which allows for splitting the device area into a set of independent elements and computing all the physical observables in the form of local spectral representation. The shape of the device elements and their internal coordinate representation are arbitrary which offers a natural way to treat… (More)

- G V Mil'nikov, O Kühn, H Nakamura
- The Journal of chemical physics
- 2005

The previously developed instanton theory [G. V. Mil'nikov and H. Nakamura, J. Chem. Phys. 122, 124311 (2005)] is applied to the calculation of vibrationally assisted tunneling splitting of the deuterated formic acid dimer (DCOOH)2 with all the degrees of freedom taken into account. The ground-state tunnel splitting is determined by the density-functional… (More)

- Shiyang Zou, Alexey Kondorskiy, Gennady Mil'nikov, Hiroki Nakamura
- The Journal of chemical physics
- 2005

An effective scheme is proposed for the laser control of wave packet dynamics. It is demonstrated that by using specially designed quadratically chirped pulses, fast and nearly complete excitation of wave packet can be achieved without significant distortion of its shape. The parameters of the laser pulse can be estimated analytically from the Zhu-Nakamura… (More)

- Gennady V Mil'nikov, Kiyoshi Yagi, Tetsuya Taketsugu, Hiroki Nakamura, Kimihiko Hirao
- The Journal of chemical physics
- 2004

A practical and accurate semiclassical method for calculating the tunneling splitting of the ground state in polyatomic molecules is presented based on a recent version of the instanton theory [J. Chem. Phys. 115, 6881 (2001)]. The method uses ab initio quantum chemical data for the potential energy surface without any concomitant extrapolation and requires… (More)