1,522 research outputs found
Certainly Unsupervisable States
This paper proposes an abstraction method for compositional synthesis. Synthesis is a method to automatically compute a control program or supervisor that restricts the behaviour of a given system to ensure safety and liveness. Compositional synthesis uses repeated abstraction and simplification to combat the state-space explosion problem for large systems. The abstraction method proposed in this paper finds and removes the so-called certainly unsupervisable states. By removing these states at an early stage, the final state space can be reduced substantially. The paper describes an algorithm with cubic time complexity to compute the largest possible set of removable states. A practical example demonstrates the feasibility of the method to solve real-world problems
Extending Hybrid CSP with Probability and Stochasticity
Probabilistic and stochastic behavior are omnipresent in computer controlled
systems, in particular, so-called safety-critical hybrid systems, because of
fundamental properties of nature, uncertain environments, or simplifications to
overcome complexity. Tightly intertwining discrete, continuous and stochastic
dynamics complicates modelling, analysis and verification of stochastic hybrid
systems (SHSs). In the literature, this issue has been extensively
investigated, but unfortunately it still remains challenging as no promising
general solutions are available yet. In this paper, we give our effort by
proposing a general compositional approach for modelling and verification of
SHSs. First, we extend Hybrid CSP (HCSP), a very expressive and process
algebra-like formal modeling language for hybrid systems, by introducing
probability and stochasticity to model SHSs, which is called stochastic HCSP
(SHCSP). To this end, ordinary differential equations (ODEs) are generalized by
stochastic differential equations (SDEs) and non-deterministic choice is
replaced by probabilistic choice. Then, we extend Hybrid Hoare Logic (HHL) to
specify and reason about SHCSP processes. We demonstrate our approach by an
example from real-world.Comment: The conference version of this paper is accepted by SETTA 201
First-principle study of excitonic self-trapping in diamond
We present a first-principles study of excitonic self-trapping in diamond.
Our calculation provides evidence for self-trapping of the 1s core exciton and
gives a coherent interpretation of recent experimental X-ray absorption and
emission data. Self-trapping does not occur in the case of a single valence
exciton. We predict, however, that self-trapping should occur in the case of a
valence biexciton. This process is accompanied by a large local relaxation of
the lattice which could be observed experimentally.Comment: 12 pages, RevTex file, 3 Postscript figure
Diffusion of hydrogen in crystalline silicon
The coefficient of diffusion of hydrogen in crystalline silicon is calculated
using tight-binding molecular dynamics. Our results are in good quantitative
agreement with an earlier study by Panzarini and Colombo [Phys. Rev. Lett. 73,
1636 (1994)]. However, while our calculations indicate that long jumps dominate
over single hops at high temperatures, no abrupt change in the diffusion
coefficient can be observed with decreasing temperature. The (classical)
Arrhenius diffusion parameters, as a consequence, should extrapolate to low
temperatures.Comment: 4 pages, including 5 postscript figures; submitted to Phys. Rev. B
Brief Repor
The Coupled Electronic-Ionic Monte Carlo Simulation Method
Quantum Monte Carlo (QMC) methods such as Variational Monte Carlo, Diffusion
Monte Carlo or Path Integral Monte Carlo are the most accurate and general
methods for computing total electronic energies. We will review methods we have
developed to perform QMC for the electrons coupled to a classical Monte Carlo
simulation of the ions. In this method, one estimates the Born-Oppenheimer
energy E(Z) where Z represents the ionic degrees of freedom. That estimate of
the energy is used in a Metropolis simulation of the ionic degrees of freedom.
Important aspects of this method are how to deal with the noise, which QMC
method and which trial function to use, how to deal with generalized boundary
conditions on the wave function so as to reduce the finite size effects. We
discuss some advantages of the CEIMC method concerning how the quantum effects
of the ionic degrees of freedom can be included and how the boundary conditions
can be integrated over. Using these methods, we have performed simulations of
liquid H2 and metallic H on a parallel computer.Comment: 27 pages, 10 figure
Local Simulation Algorithms for Coulomb Interaction
Long ranged electrostatic interactions are time consuming to calculate in
molecular dynamics and Monte-Carlo simulations. We introduce an algorithmic
framework for simulating charged particles which modifies the dynamics so as to
allow equilibration using a local Hamiltonian. The method introduces an
auxiliary field with constrained dynamics so that the equilibrium distribution
is determined by the Coulomb interaction. We demonstrate the efficiency of the
method by simulating a simple, charged lattice gas.Comment: Last figure changed to improve demonstration of numerical efficienc
Finding polynomial loop invariants for probabilistic programs
Quantitative loop invariants are an essential element in the verification of
probabilistic programs. Recently, multivariate Lagrange interpolation has been
applied to synthesizing polynomial invariants. In this paper, we propose an
alternative approach. First, we fix a polynomial template as a candidate of a
loop invariant. Using Stengle's Positivstellensatz and a transformation to a
sum-of-squares problem, we find sufficient conditions on the coefficients.
Then, we solve a semidefinite programming feasibility problem to synthesize the
loop invariants. If the semidefinite program is unfeasible, we backtrack after
increasing the degree of the template. Our approach is semi-complete in the
sense that it will always lead us to a feasible solution if one exists and
numerical errors are small. Experimental results show the efficiency of our
approach.Comment: accompanies an ATVA 2017 submissio
Automated Algebraic Reasoning for Collections and Local Variables with Lenses
Lenses are a useful algebraic structure for giving a unifying semantics to program variables in a variety of store models. They support efficient automated proof in the Isabelle/UTP verification framework. In this paper, we expand our lens library with (1) dynamic lenses, that support mutable indexed collections, such as arrays, and (2) symmetric lenses, that allow partitioning of a state space into disjoint local and global regions to support variable scopes. From this basis, we provide an enriched program model in Isabelle/UTP for collection variables and variable blocks. For the latter, we adopt an approach first used by Back and von Wright, and derive weakest precondition and Hoare calculi. We demonstrate several examples, including verification of insertion sor
Metric tensor as the dynamical variable for variable cell-shape molecular dynamics
We propose a new variable cell-shape molecular dynamics algorithm where the
dynamical variables associated with the cell are the six independent dot
products between the vectors defining the cell instead of the nine cartesian
components of those vectors. Our choice of the metric tensor as the dynamical
variable automatically eliminates the cell orientation from the dynamics.
Furthermore, choosing for the cell kinetic energy a simple scalar that is
quadratic in the time derivatives of the metric tensor, makes the dynamics
invariant with respect to the choice of the simulation cell edges. Choosing the
densitary character of that scalar allows us to have a dynamics that obeys the
virial theorem. We derive the equations of motion for the two conditions of
constant external pressure and constant thermodynamic tension. We also show
that using the metric as variable is convenient for structural optimization
under those two conditions. We use simulations for Ar with Lennard-Jones
parameters and for Si with forces and stresses calculated from first-principles
of density functional theory to illustrate the applications of the method.Comment: 10 pages + 6 figures, Latex, to be published in Physical Review
Evaluation of Exchange-Correlation Energy, Potential, and Stress
We describe a method for calculating the exchange and correlation (XC)
contributions to the total energy, effective potential, and stress tensor in
the generalized gradient approximation. We avoid using the analytical
expressions for the functional derivatives of E_xc*rho, which depend on
discontinuous second-order derivatives of the electron density rho. Instead, we
first approximate E_xc by its integral in a real space grid, and then we
evaluate its partial derivatives with respect to the density at the grid
points. This ensures the exact consistency between the calculated total energy,
potential, and stress, and it avoids the need of second-order derivatives. We
show a few applications of the method, which requires only the value of the
(spin) electron density in a grid (possibly nonuniform) and returns a
conventional (local) XC potential.Comment: 7 pages, 3 figure
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