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Structural and electronic properties of silicon nanosheets (silicene) have been investigated using first-principles molecular dynamics (FPMD). [Nanoscale 4, 2906 (2012); PCCP 13, 15418 (2011); Chem. Phys. Lett. 506, 221 (2011); Phys. Rev. B 82, 045419 (2010)]. |
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Novel low-dimensional nanostructures of silicon are found to form in molecular-dynamics calculations using the Tersoff model: nanodot (0D), nanowire (1D), and nanosheet (2D). [Phys. Rev. B 77, 081401(R) (2008); J. Chem. Phys. 125, 074712 (2006); Phys. Rev. B 72, 245321 (2005)]. |
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Temperature and pressure dependence of structure and dynamics in supercooled liquid silicon (Si) have been investigated by isothermal-isobaric FPMD calculations. [J. Chem. Phys. 137, 024510 (2012); Phys. Rev. E 77, 020501(R) (2008); Phys. Rev. Lett. 97, 165502 (2006); Phys. Rev. E 72, 021201 (2005)]. |
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Polyamorphic transformations of Si were investigated by isothermal-isobaric FPMD calculations. Abstract[(For review) Adv. Chem. Phys. 143, 29 (2009); J. Chem. Phys. 130, 194709 (2009); Phys. Rev. Lett. 93, 055503 (2004)]. |
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Liquid-liquid and liquid-solid transitions of phosphorus (P) were investigated by constant-pressure FPMD calculations.Abstract [Chem. Phys. Lett. 380, 342 (2003); Phys. Rev. B 66, 054204 (2002); Phys. Rev. Lett. 87, 105701 (2001)]. |
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Structural stability and phase transitions of crystal Si were investigated by constant-pressure (variable cell shape) FPMD. [Mol. Simul. 28, 249 (2002); Prog. Theor. Phys. Supp. 138, 251 (2000)]. |
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Structural and dynamical properties of Mg2SiO4 were investigated by classical MD. |
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An algorithm to reconstruct a free-energy surface on-the-fly is proposed (LogMFD). The algorithm is devised in the framework of mean-force dynamics, in which reaction coordinates are treated as dynamical variables that efficiently explore the free-energy surface using a logarithmic form of PMF. [(NEW) J. Comp. Chem. 34, 1375 (2013); Phys. Rev. E 85, 066702 (2012)]. |
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A systematic algorithm to design multiple thermostat systems in the framework of the Nose-Hoover type non-Hamiltonian formulation is proposed ("Nose-Hoover network"). Recursive Nose-Hoover thermostats are introduced as an example of the Nose-Hoover network. [Mol. Phys. 108, 1337 (2010)]. |
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Relationship between non-BG statistics was investigated. It is shown that Tsallis and multicanonical statistical mechanics are equivalent under specific conditions and that they describe a system strongly coupled to a heat bath. [J. Chem. Phys. 127, 034104 (2007); ibid. 119, 7075 (2003)]. |
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Statistical mechanical ensemble associated with Berendsen's weak coupling thermostat was investigated. An approximate distribution function and fluctuation formulas for the thermodynamic derivatives such as specific heat were derived. [J. Chem. Phys. 113, 2976 (2000)]. |
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Modified velocity scaling scheme for constant-temperature and/or pressure MD is introduced. This enables us to integrate standard equiations of motion for constant-temperature MD in the framework of the leapfrog algorithm without loss of Verlet's accuracy. [Mol. Simul. 29, 63 (2003)]. |
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Momentum conservation low in the Car-Parrinello dynamics (original FPMD method) was investigated. The total ionic momentum is no longer a conserved quantity in the Car-Parrinello dynamics. A different quantity was however found to be conserved by assuming the homogenety of space. It is also shown that coupling to multiple heat baths may produce serious problems in the Car-Parrinello dynamics. [Phys. Rev. B 59, 15126 (1999)]. |
