Interfaces for the ordinary user: Can we hide too much?

This is the author's accepted manuscript. The final published article is available from the link below. Copyright @ The Authors 2012.Increasing the visibility and access to underlying file structure on consumer devices can vastly improve the user experience

Computational predictions of energy materials using density functional theory

In the search for new functional materials, quantum mechanics is an exciting starting point. The fundamental laws that govern the behaviour of electrons have the possibility, at the other end of the scale, to predict the performance of a material for a targeted application. In some cases, this is achievable using density functional theory (DFT). In this Review, we highlight DFT studies predicting energy-related materials that were subsequently confirmed experimentally. The attributes and limitations of DFT for the computational design of materials for lithium-ion batteries, hydrogen production and storage materials, superconductors, photovoltaics and thermoelectric materials are discussed. In the future, we expect that the accuracy of DFT-based methods will continue to improve and that growth in computing power will enable millions of materials to be virtually screened for specific applications. Thus, these examples represent a first glimpse of what may become a routine and integral step in materials discovery

Quantum trajectories for time-dependent adiabatic master equations

We develop a quantum trajectories technique for the unraveling of the quantum adiabatic master equation in Lindblad form. By evolving a complex state vector of dimension $N$ instead of a complex density matrix of dimension $N^2$, simulations of larger system sizes become feasible. The cost of running many trajectories, which is required to recover the master equation evolution, can be minimized by running the trajectories in parallel, making this method suitable for high performance computing clusters. In general, the trajectories method can provide up to a factor $N$ advantage over directly solving the master equation. In special cases where only the expectation values of certain observables are desired, an advantage of up to a factor $N^2$ is possible. We test the method by demonstrating agreement with direct solution of the quantum adiabatic master equation for $8$-qubit quantum annealing examples. We also apply the quantum trajectories method to a $16$-qubit example originally introduced to demonstrate the role of tunneling in quantum annealing, which is significantly more time consuming to solve directly using the master equation. The quantum trajectories method provides insight into individual quantum jump trajectories and their statistics, thus shedding light on open system quantum adiabatic evolution beyond the master equation.Comment: 17 pages, 7 figure