Embedded-Cluster Calculations in a Numeric Atomic Orbital Density-Functional Theory Framework

We integrate the all-electron electronic structure code FHI-aims into the general ChemShell package for solid-state embedding (QM/MM) calculations. A major undertaking in this integration is the implementation of pseudopotential functionality into FHI-aims to describe cations at the QM/MM boundary through effective core potentials and therewith prevent spurious overpolarization of the electronic density. Based on numeric atomic orbital basis sets, FHI-aims offers particularly efficient access to exact exchange and second order perturbation theory, rendering the established QM/MM setup an ideal tool for hybrid and double-hybrid level DFT calculations of solid systems. We illustrate this capability by calculating the reduction potential of Fe in the Fe-substituted ZSM-5 zeolitic framework and the reaction energy profile for (photo-)catalytic water oxidation at TiO2(110).Comment: 12 pages, 4 figure

VR-Participation & Dialogue: Towards Integrated Framework for Virtual Reality-Mediated Consensus and Community Building

Successful e-Participation requires a thriving community of users-citizens who engage and collaborate with governments and decision makers on key democratic and social maters. Effective community building and meaningful social interactions are contingent on strong, organic consensus achieved through engaging dialogue rather than discussions or argumentation. The emerging social Virtual Reality platforms offer new means of immersive communication that brings an opportunity to overcome some of the challenges identified to be hindering state-of-the-art e-Participation from supporting constructive citizen-to-government dialogue. In this paper we investigate the key concepts and explore the principles of dialogue and consensus building in the context of e-Participation. We match those principles with specific VR affordances and propose an Integrative Framework for Virtual-Reality-Mediated Consensus and Community Building. Finally, we discuss the application of the framework to e-Participation

Unsettling planning theory

Recent political developments in many parts of the world seem likely to exacerbate rather than ameliorate the planetary-scale challenges of social polarization, inequality and environmental change societies face. In this unconventional multi-authored essay, we therefore seek to explore some of the ways in which planning theory might respond to the deeply unsettling times we live in. Taking the multiple, suggestive possibilities of the theme of unsettlement as a starting point, we aim to create space for reflection and debate about the state of the discipline and practice of planning theory, questioning what it means to produce knowledge capable of acting on the world today. Drawing on exchanges at a workshop attended by a group of emerging scholars in Portland, Oregon in late 2016, the essay begins with an introduction section exploring the contemporary resonances of ‘unsettling’ in, of and for planning theory. This is followed by four, individually authored responses which each connect the idea of unsettlement to key challenges and possible future directions. We end by calling for a reflective practice of theorizing that accepts unsettlement but seeks to act knowingly and compassionately on the uneven terrain that it creates