Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems

Real-space grids are a powerful alternative for the simulation of electronic systems. One of the main advantages of the approach is the flexibility and simplicity of working directly in real space where the different fields are discretized on a grid, combined with competitive numerical performance and great potential for parallelization. These properties constitute a great advantage at the time of implementing and testing new physical models. Based on our experience with the Octopus code, in this article we discuss how the real-space approach has allowed for the recent development of new ideas for the simulation of electronic systems. Among these applications are approaches to calculate response properties, modeling of photoemission, optimal control of quantum systems, simulation of plasmonic systems, and the exact solution of the Schrödinger equation for low-dimensionality systems.

Doppler cooling of gallium atoms: 2. Simulation in complex multilevel systems

This paper derives a general procedure for the numerical solution of the Lindblad equations that govern the coherences arising from multicoloured light interacting with a multilevel system. A systematic approach to finding the conservative and dissipative terms is derived and applied to the laser cooling of p-block elements. An improved numerical method is developed to solve the time-dependent master equation and results are presented for transient cooling processes. The method is significantly more robust, efficient and accurate than the standard method and can be applied to a broad range of atomic and molecular systems. Radiation pressure forces and the formation of dynamic dark states are studied in the gallium isotope 66Ga.

A Hamiltonian approach to simulation of acoustic systems involving nonlinear interactions

Nonlinear interactions take place in most systems that arise in music acoustics, usually as a result of player-instrument coupling. Several time-stepping methods exist for the numerical simulation of such systems. These methods generally involve the discretization of the Newtonian description of the system. However, it is not always possible to prove the stability of the resulting algorithms, especially when dealing with systems where the underlying force is a non-analytic function of the phase space variables. On the other hand, if the discretization is carried out on the Hamiltonian description of the system, it is possible to prove the stability of the derived numerical schemes. This Hamiltonian approach is applied to a series of test models of single or multiple nonlinear collisions and the energetic properties of the derived schemes are discussed. After establishing that the schemes respect the principle of conservation of energy, a nonlinear single-reed model is formulated and coupled to a digital bore, in order to synthesize clarinet-like sounds.

Wireless networked control systems with QoS-based sampling

Closing feedback loops using an IEEE 802.11b ad hoc wireless communication network incurs many challenges sensitivity to varying channel conditions and lower physical transmission rates tend to limit the bandwidth of the communication channel. Given that the bandwidth usage and control performance are linked, a method of adapting the sampling interval based on an 'a priori', static sampling policy has been proposed and, more significantly, assuring stability in the mean square sense using discrete-time Markov jump linear system theory. Practical issues including current limitations of the 802.11 b protocol, the sampling policy and stability are highlighted. Simulation results on a cart-mounted inverted pendulum show that closed-loop stability can be improved using sample rate adaptation and that the control design criteria can be met in the presence of channel errors and severe channel contention.

A two-stage algorithm for identification of nonlinear dynamic systems

This paper investigates the two-stage stepwise identification for a class of nonlinear dynamic systems that can be described by linear-in-the-parameters models, and the model has to be built from a very large pool of basis functions or model terms. The main objective is to improve the compactness of the model that is obtained by the forward stepwise methods, while retaining the computational efficiency. The proposed algorithm first generates an initial model using a forward stepwise procedure. The significance of each selected term is then reviewed at the second stage and all insignificant ones are replaced, resulting in an optimised compact model with significantly improved performance. The main contribution of this paper is that these two stages are performed within a well-defined regression context, leading to significantly reduced computational complexity. The efficiency of the algorithm is confirmed by the computational complexity analysis, and its effectiveness is demonstrated by the simulation results.

Monte Carlo simulation of properties of monolayers and metal islands adsorbed on metallic (111) surfaces

To obtain the surface stress changes due to the adsorption of metal monolayers onto metallic surfaces, a new model derived from thermodynamic considerations is presented. Such a model is based on continuum Monte Carlo simulations with embedded atom method potentials in the canonical ensemble, and it is extended to consider the behavior on different islands adsorbed onto (111) substrate surfaces. Homoepitaxial and heteroepitaxial systems are studied. Pseudomorphic growth is not observed for small metal islands with considerable positive misfit with the substrate. Instead, the islands become compressed upon increase of their size. A simple model is proposed to interpolate between the misfits of atoms in small islands and the pseudomorphic behavior of the monolayer.

Feasibility of online collaborative voltage stability control of power systems

This paper presents the results of feasibility study of a novel concept of power system on-line collaborative voltage stability control. The proposal of the on-line collaboration between power system controllers is to enhance their overall performance and efficiency to cope with the increasing operational uncertainty of modern power systems. In the paper, the framework of proposed on-line collaborative voltage stability control is firstly presented, which is based on the deployment of multi-agent systems and real-time communication for on-line collaborative control. Then two of the most important issues in implementing the proposed on-line collaborative voltage stability control are addressed: (1) Error-tolerant communication protocol for fast information exchange among multiple intelligent agents; (2) Deployment of multi-agent systems by using graph theory to implement power system post-emergency control. In the paper, the proposed on-line collaborative voltage stability control is tested in the example 10-machine 39-node New England power system. Results of feasibility study from simulation are given considering the low-probability power system cascading faults.

Robustness of Damping Control Implemented by Energy Storage Systems Installed in Power Systems

An energy storage system (ESS) installed in a power system can effectively damp power system oscillations through controlling exchange of either active or reactive power between the ESS and power system. This paper investigates the robustness of damping control implemented by the ESS to the variations of power system operating conditions. It proposes a new analytical method based on the well-known equal-area criterion and small-signal stability analysis. By using the proposed method, it is concluded in the paper that damping control implemented by the ESS through controlling its active power exchange with the power system is robust to the changes of power system operating conditions. While if the ESS damping control is realized by controlling its reactive power exchange with the power system, effectiveness of damping control changes with variations of power system operating condition. In the paper, an example power system installed with a battery ESS (BESS) is presented. Simulation results confirm the analytical conclusions made in the paper about the robustness of ESS damping control. Laboratory experiment of a physical power system installed with a 35kJ/7kW SMES (Superconducting Magnetic Energy Storage) was carried out to evaluate theoretical study. Results are given in the paper, which demonstrate that effectiveness of SMES damping control realized through regulating active power is robust to changes of load conditions of the physical power system.

Fault reconstruction in linear dynamic systems using multivariate statistics

Treasure et al. (2004) recently proposed a new sub space-monitoring technique, based on the N4SID algorithm, within the multivariate statistical process control framework. This dynamic-monitoring method requires considerably fewer variables to be analysed when compared with dynamic principal component analysis (PCA). The contribution charts and variable reconstruction, traditionally employed for static PCA, are analysed in a dynamic context. The contribution charts and variable reconstruction may be affected by the ratio of the number of retained components to the total number of analysed variables. Particular problems arise if this ratio is large and a new reconstruction chart is introduced to overcome these. The utility of such a dynamic contribution chart and variable reconstruction is shown in a simulation and by application to industrial data from a distillation unit.

Glucose solvation by the ionic liquid 1,3-dimethylimidazolium chloride: A simulation study

Simulations of beta-glucose in the ionic liquid 1,3-dimethylimidazoliurn chloride have been performed in order to examine the solvation environment of the carbohydrate. Both single molecule and 1:5 glucose:ionic liquid (16.7 wt %) solutions are Studied, and the hydrogen bonding between sugar and solvent is examined. The primary solvation shell around the perimeter of the glucose ring consists predominantly of chloride anions which hydrogen bond to the hydroxyl groups. A small presence of the cation is also found, with the association Occurring through the weakly acidic hydrogen at the 2-position of the imidazolium ring interacting with the oxygen atoms of the sugar secondary hydroxyls. An average chloride coordination number of 4 is found around the glucose for both the single molecule and high concentration Simulations, despite the reduced chloride:glucose ratio in the latter case. In relation to the cation, the glucose molecules occupy positions above and below the plane of the imidazolium ring. Importantly, even at high glucose concentrations, no significant change in the anion-cation interactions and overall liquid structure of the ionic liquid is found, indicating that the glucose is readily accommodated by the solvent at this concentration. Dominant contributions to the sugar-ionic liquid interaction energy come from favorable hydrogen bonding (electrostatic) interactions between hydroxyls and chlorides, although a small favorable van der Waals energy contribution is also seen between the sugar and cations suggesting that the cation could be tailored in order to further improve the dissolution of glucose/cellulose in ionic liquid systems.