Fast nonadiabatic dynamics of many-body quantum systems

Modeling many-body quantum systems with strong interactions is one of the core challenges of modern physics. A range of methods has been developed to approach this task, each with its own idiosyncrasies, approximations, and realm of applicability. However, there remain many problems that are intractable for existing methods. In particular, many approaches face a huge computational barrier when modeling large numbers of coupled electrons and ions at finite temperature. Here, we address this shortfall with a new approach to modeling many-body quantum systems. On the basis of the Bohmian trajectory formalism, our new method treats the full particle dynamics with a considerable increase in computational speed. As a result, we are able to perform large-scale simulations of coupled electron-ion systems without using the adiabatic Born-Oppenheimer approximation

Systematic derivation of a surface polarization model for planar perovskite solar cells

Increasing evidence suggests that the presence of mobile ions in perovskite solar cells can cause a current-voltage curve hysteresis. Steady state and transient current-voltage characteristics of a planar metal halide CH$_3$NH$_3$PbI$_3$ perovskite solar cell are analysed with a drift-diffusion model that accounts for both charge transport and ion vacancy motion. The high ion vacancy density within the perovskite layer gives rise to narrow Debye layers (typical width $\sim$2nm), adjacent to the interfaces with the transport layers, over which large drops in the electric potential occur and in which significant charge is stored. Large disparities between (I) the width of the Debye layers and that of the perovskite layer ($\sim$600nm) and (II) the ion vacancy density and the charge carrier densities motivate an asymptotic approach to solving the model, while the stiffness of the equations renders standard solution methods unreliable. We derive a simplified surface polarisation model in which the slow ion dynamic are replaced by interfacial (nonlinear) capacitances at the perovskite interfaces. Favourable comparison is made between the results of the asymptotic approach and numerical solutions for a realistic cell over a wide range of operating conditions of practical interest.Comment: 32 pages, 7 figure

Duality, thermodynamics, and the linear programming problem in constraint-based models of metabolism

It is shown that the dual to the linear programming problem that arises in constraint-based models of metabolism can be given a thermodynamic interpretation in which the shadow prices are chemical potential analogues, and the objective is to minimise free energy consumption given a free energy drain corresponding to growth. The interpretation is distinct from conventional non-equilibrium thermodynamics, although it does satisfy a minimum entropy production principle. It can be used to motivate extensions of constraint-based modelling, for example to microbial ecosystems.Comment: 4 pages, 2 figures, 1 table, RevTeX 4, final accepted versio

Multidimensional Pattern Formation Has an Infinite Number of Constants of Motion

Extending our previous work on 2D growth for the Laplace equation we study here {\it multidimensional} growth for {\it arbitrary elliptic} equations, describing inhomogeneous and anisotropic pattern formations processes. We find that these nonlinear processes are governed by an infinite number of conservation laws. Moreover, in many cases {\it all dynamics of the interface can be reduced to the linear time--dependence of only one ``moment" $M_0$} which corresponds to the changing volume while {\it all higher moments, $M_l$, are constant in time. These moments have a purely geometrical nature}, and thus carry information about the moving shape. These conserved quantities (eqs.~(7) and (8) of this article) are interpreted as coefficients of the multipole expansion of the Newtonian potential created by the mass uniformly occupying the domain enclosing the moving interface. Thus the question of how to recover the moving shape using these conserved quantities is reduced to the classical inverse potential problem of reconstructing the shape of a body from its exterior gravitational potential. Our results also suggest the possibility of controlling a moving interface by appropriate varying the location and strength of sources and sinks.Comment: CYCLER Paper 93feb00

Localisation Transition of A Dynamic Reaction Front

We study the reaction-diffusion process $A+B\to \emptyset$ with injection of each species at opposite boundaries of a one-dimensional lattice and bulk driving of each species in opposing directions with a hardcore interaction. The system shows the novel feature of phase transitions between localised and delocalised reaction zones as the injection rate or reaction rate is varied. An approximate analytical form for the phase diagram is derived by relating both the domain of reactants $A$ and the domain of reactants $B$ to asymmetric exclusion processes with open boundaries, a system for which the phase diagram is known exactly, giving rise to three phases. The reaction zone width $w$ is described by a finite size scaling form relating the early time growth, relaxation time and saturation width exponents. In each phase the exponents are distinct from the previously studied case where the reactants diffuse isotropically.Comment: 13 pages, latex, uses eps

Auto-calibration of ultrasonic lubricant-film thickness measurements

The measurement of oil film thickness in a lubricated component is essential information for performance monitoring and design. It is well established that such measurements can be made ultrasonically if the lubricant film is modelled as a collection of small springs. The ultrasonic method requires that component faces are separated and a reference reflection recorded in order to obtain a reflection coefficient value from which film thickness is calculated. The novel and practically useful approach put forward in this paper and validated experimentally allows reflection coefficient measurement without the requirement for a reference. This involves simultaneously measuring the amplitude and phase of an ultrasonic pulse reflected from a layer. Provided that the acoustic properties of the substrate are known, the theoretical relationship between the two can be fitted to the data in order to yield reflection coefficient amplitude and phase for an infinitely thick layer. This is equivalent to measuring a reference signal directly, but importantly does not require the materials to be separated. The further valuable aspect of this approach, which is demonstrated experimentally, is its ability to be used as a self-calibrating routine, inherently compensating for temperature effects. This is due to the relationship between the amplitude and phase being unaffected by changes in temperature which cause unwanted changes to the incident pulse. Finally, error analysis is performed showing how the accuracy of the results can be optimized. A finding of particular significance is the strong dependence of the accuracy of the technique on the amplitude of reflection coefficient input data used. This places some limitations on the applicability of the technique. © 2008 IOP Publishing Ltd

Exact Solution of Two-Species Ballistic Annihilation with General Pair-Reaction Probability

The reaction process $A+B->C$ is modelled for ballistic reactants on an infinite line with particle velocities $v_A=c$ and $v_B=-c$ and initially segregated conditions, i.e. all A particles to the left and all B particles to the right of the origin. Previous, models of ballistic annihilation have particles that always react on contact, i.e. pair-reaction probability $p=1$. The evolution of such systems are wholly determined by the initial distribution of particles and therefore do not have a stochastic dynamics. However, in this paper the generalisation is made to $p<1$, allowing particles to pass through each other without necessarily reacting. In this way, the A and B particle domains overlap to form a fluctuating, finite-sized reaction zone where the product C is created. Fluctuations are also included in the currents of A and B particles entering the overlap region, thereby inducing a stochastic motion of the reaction zone as a whole. These two types of fluctuations, in the reactions and particle currents, are characterised by the `intrinsic reaction rate', seen in a single system, and the `extrinsic reaction rate', seen in an average over many systems. The intrinsic and extrinsic behaviours are examined and compared to the case of isotropically diffusing reactants.Comment: 22 pages, 2 figures, typos correcte

Evolution of an elliptical bubble in an accelerating extensional flow

Mathematical models that describe the dynamical behavior of a thin gas bubble embedded in a glass fiber during a fiber drawing process have been discussed and analyzed. The starting point for the mathematical modeling was the equations presented in [1] for a glass fiber with a hole undergoing extensional flow. These equations were reconsidered here with the additional reduction that the hole, i.e. the gas bubble, was thin as compared to the radius of the fiber and of finite extent. The primary model considered was one in which the mass of the gas inside the bubble was fixed. This fixed-mass model involved equations for the axial velocity and fiber radius, and equations for the radius of the bubble and the gas pressure inside the bubble. The model equations assumed that the temperature of the furnace of the drawing tower was known. The governing equations of the bubble are hyperbolic and predict that the bubble cannot extend beyond the limiting characteristics specified by the ends of the initial bubble shape. An analysis of pinch-off was performed, and it was found that pinch-off can occur, depending on the parameters of the model, due to surface tension when the bubble radius is small. In order to determine the evolution of a bubble, a numerical method of solution was presented. The method was used to study the evolution of two different initial bubble shapes, one convex and the other non-convex. Both initial bubble shapes had fore-aft symmetry, and it was found that the bubbles stretched and elongated severely during the drawing process. For the convex shape, fore-aft symmetry was lost in the middle of the drawing process, but the symmetry was re-gained by the end of the drawing tower. A small amount of pinch-off was observed at each end for this case, so that the final bubble length was slightly shorter than its theoretical maximum length. For the non-convex initial shape, pinch-off occurred in the middle of the bubble resulting in two bubbles by the end of the fiber draw. The two bubbles had different final pressures and did not have fore-aft symmetry. An extension of the fixed-mass model was considered in which the gas in the bubble was allowed to diffuse into the surrounding glass. The governing equations for this leaky-mass model were developed and manipulated into a form suitable for a numerical treatment

Correlation effects and the high-frequency spin susceptibility of an electron liquid: Exact limits

Spin correlations in an interacting electron liquid are studied in the high-frequency limit and in both two and three dimensions. The third-moment sum rule is evaluated and used to derive exact limiting forms (at both long- and short-wavelengths) for the spin-antisymmetric local-field factor, $\lim_{\omega \to \infty}G_-({\bf q, \omega})$. In two dimensions $\lim_{\omega \to \infty}G_-({\bf q, \omega})$ is found to diverge as $1/q$ at long wavelengths, and the spin-antisymmetric exchange-correlation kernel of time-dependent spin density functional theory diverges as $1/q^2$ in both two and three dimensions. These signal a failure of the local-density approximation, one that can be redressed by alternative approaches.Comment: 5 page