Analysis of the divide-and-conquer method for electronic structure calculations

We study the accuracy of the divide-and-conquer method for electronic structure calculations. The analysis is conducted for a prototypical subdomain problem in the method. We prove that the pointwise difference between electron densities of the global system and the subsystem decays exponentially as a function of the distance away from the boundary of the subsystem, under the gap assumption of both the global system and the subsystem. We show that gap assumption is crucial for the accuracy of the divide-and-conquer method by numerical examples. In particular, we show examples with the loss of accuracy when the gap assumption of the subsystem is invalid

Quantum transmission in disordered insulators: random matrix theory and transverse localization

We consider quantum interferences of classically allowed or forbidden electronic trajectories in disordered dielectrics. Without assuming a directed path approximation, we represent a strongly disordered elastic scatterer by its transmission matrix ${\bf t}$. We recall how the eigenvalue distribution of ${\bf t.t}^{\dagger}$ can be obtained from a certain ansatz leading to a Coulomb gas analogy at a temperature $\beta^{-1}$ which depends on the system symmetries. We recall the consequences of this random matrix theory for quasi--$1d$ insulators and we extend our study to microscopic three dimensional models in the presence of transverse localization. For cubes of size $L$, we find two regimes for the spectra of ${\bf t.t}^{\dagger}$ as a function of the localization length $\xi$. For $L / \xi \approx 1 - 5$, the eigenvalue spacing distribution remains close to the Wigner surmise (eigenvalue repulsion). The usual orthogonal--unitary cross--over is observed for {\it large} magnetic field change $\Delta B \approx \Phi_0 /\xi^2$ where $\Phi_0$ denotes the flux quantum. This field reduces the conductance fluctuations and the average log--conductance (increase of $\xi$) and induces on a given sample large magneto--conductance fluctuations of typical magnitude similar to the sample to sample fluctuations (ergodic behaviour). When $\xi$ is of the order of theComment: Saclay-S93/025 Email: [email protected]

Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems

Over the last few years, extraordinary advances in experimental and theoretical tools have allowed us to monitor and control matter at short time and atomic scales with a high degree of precision. An appealing and challenging route toward engineering materials with tailored properties is to find ways to design or selectively manipulate materials, especially at the quantum level. To this end, having a state-of-the-art ab initio computer simulation tool that enables a reliable and accurate simulation of light-induced changes in the physical and chemical properties of complex systems is of utmost importance. The first principles real-space-based Octopus project was born with that idea in mind, i.e., to provide a unique framework that allows us to describe non-equilibrium phenomena in molecular complexes, low dimensional materials, and extended systems by accounting for electronic, ionic, and photon quantum mechanical effects within a generalized time-dependent density functional theory. This article aims to present the new features that have been implemented over the last few years, including technical developments related to performance and massive parallelism. We also describe the major theoretical developments to address ultrafast light-driven processes, such as the new theoretical framework of quantum electrodynamics density-functional formalism for the description of novel light-matter hybrid states. Those advances, and others being released soon as part of the Octopus package, will allow the scientific community to simulate and characterize spatial and time-resolved spectroscopies, ultrafast phenomena in molecules and materials, and new emergent states of matter (quantum electrodynamical-materials)