An Improved Symplectic Integrator for Nosé-Poincaré Thermostat

Nosé, Shūichi

doi:10.1143/jpsj.70.75

Cited by 130 publications

(81 citation statements)

References 10 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…34 In the following we use reduced LJ units, assuming 11 , ⑀ 11 , and ͱ m 1 11 2 / ⑀ 11 ͑where m 1 is mass͒ as units of distance, energy, and time, respectively. We performed MD simulations in the NVT ensemble using the Nosé-Poincaré thermostat 35 with a mass parameter Q = 5.0. We considered five isochoric paths in the density range of 1.150Յ Յ 1.350.…”

Section: ͑4͒mentioning

confidence: 99%

Density scaling in viscous liquids: From relaxation times to four-point susceptibilities

Coslovich

Roland

2009

The Journal of Chemical Physics

View full text Add to dashboard Cite

We present numerical calculations of a four-point dynamic susceptibility, χ4(t), for the Kob-Andersen Lennard-Jones mixture as a function of temperature T and density ρ. Over a relevant range of T and ρ, the full t-dependence of χ4(t) and thus the maximum in χ4(t), which is proportional to the dynamic correlation volume, are invariant for state points for which the scaling variable ρ γ /T is constant. The value of the material constant γ is the same as that which superposes the relaxation time, τ , of the system versus ρ γ /T . Thus, the dynamic correlation volume is a unique function of τ for any thermodynamic condition in the regime where density scaling holds. Finally, we examine the conditions under which the density scaling properties are related to the existence of strong correlations between pressure and energy fluctuations.

show abstract

Section: ͑4͒mentioning

confidence: 99%

Density scaling in viscous liquids: From relaxation times to four-point susceptibilities

Coslovich

Roland

2009

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

“…Note that the splitting suggested here is different than that used recently by Nosé 26 in his variation of the Nosé -Poincaré method, but the basic technique is similar. Integration of the term…”

Section: A Symplectic Numerical Methods For Nosé -Poincaré Gdd For Dismentioning

confidence: 79%

Generating generalized distributions from dynamical simulation

Barth

Laird

Leimkuhler

2003

The Journal of Chemical Physics

View full text Add to dashboard Cite

We present a general molecular-dynamics simulation scheme, based on the Nosé thermostat, for sampling from arbitrary phase space distributions. We formulate numerical methods based on both Nosé -Hoover and Nosé -Poincaré thermostats for two specific classes of distributions; namely, those that are functions of the system Hamiltonian and those for which position and momentum are statistically independent. As an example, we propose a generalized variable temperature distribution that is designed to accelerate sampling in molecular systems.

show abstract

“…Dealing with negative powers of operators involved, these formulas are supplementary to those that can be found in [32]. Over because of their simplicity, we considered linear time-depending canonical mappings in phase space partially inspired by the line undertook by Mostafazadeh in [36], as well as by the manner in which symplectic time rescaling approaches are employed for the development of adaptive techniques in molecular dynamics simulations [43]- [45]. By focusing on the simplest of these problems, we next moved to our second scope of solving some concrete examples of operator equations in phase space that pertain non-autonomous systems.…”

Section: Discussionmentioning

confidence: 99%

Nonautonomous Hamiltonian quantum systems, operator equations, and representations of the Bender–Dunne Weyl-ordered basis under time-dependent canonical transformations

Gianfreda

Landolfi

2017

Theor Math Phys

View full text Add to dashboard Cite

We address the problem of integrating operator equations concomitant with the dynamics of non autonomous quantum systems by taking advantage of the use of time-dependent canonical transformations. In particular, we proceed to a discussion in regard to basic examples of one-dimensional non-autonomous dynamical systems enjoying the property that their Hamiltonian can be mapped through a time-dependent linear canonical transformation into an autonomous form, up to a timedependent multiplicative factor. The operator equations we process essentially reproduce at the quantum level the classical integrability condition for these systems. Operator series form solutions in the Bender-Dunne basis of pseudo-differential operators for one dimensional quantum system are sought for such equations. The derivation of generating functions for the coefficients involved in the minimal representation of the series solutions to the operator equations under consideration is particularized. We also provide explicit form of operators that implement arbitrary linear transformations on the Bender-Dunne basis by expressing them in terms of the initial Weyl ordered basis elements. We then remark that the matching of the minimal solutions obtained independently in the two basis, i.e. the basis prior and subsequent the action of canonical linear transformation, is perfectly achieved by retaining only the lowest order contribution in the expression of the transformed Bender-Dunne basis elements.

show abstract

An Improved Symplectic Integrator for Nosé-Poincaré Thermostat

Cited by 130 publications

References 10 publications

Density scaling in viscous liquids: From relaxation times to four-point susceptibilities

Density scaling in viscous liquids: From relaxation times to four-point susceptibilities

Generating generalized distributions from dynamical simulation

Nonautonomous Hamiltonian quantum systems, operator equations, and representations of the Bender–Dunne Weyl-ordered basis under time-dependent canonical transformations

Contact Info

Product

Resources

About