Stakeholders’ Perspective on Groundwater Management in Four Water-Stressed Mediterranean Areas: Priorities and Challenges

Recent studies highlight the fragility of the Mediterranean basin against climate stresses and the difficulties of managing the sustainable development of groundwater resources. In this work, the main issues related to groundwater management have been identified from the stake-holder’s perspective in the following four representative water-stressed Mediterranean areas: the coastal aquifer of Comacchio (Italy), the Alto Guadalentín aquifer (Spain), the alluvial aquifer of the Gediz River basin (Turkey), and the Azraq aquifer (Azraq Wetland Reserve, Jordan). This has been achieved by designing a methodology to involve and engage a representative set of stakeholders, including a questionnaire to learn their point of view concerning the current management of aquifer systems and their experience with the already available tools for groundwater resource manage-ment, such as monitoring networks and numerical models. The outcome of the survey has allowed us to identify both particular and common challenges among the four study sites and among the various groups of stakeholders. This information provides valuable insights to improve the transfer of scientific knowledge from the research centers to the authorities managing the groundwater resources and it will help to plan more effective research activities on aquifer management. The proposed methodology could be applied in other aquifers facing similar problems

Excited-state electronic structure of molecules using many-body Green's functions: Quasiparticles and electron-hole excitations with VOTCA-XTP

We present the open-source VOTCA-XTP software for the calculation of the excited-state electronic structure of molecules using many-body Green's function theory in the GW approximation with the Bethe-Salpeter equation (BSE). This work provides a summary of the underlying theory and discusses the details of its implementation based on Gaussian orbitals, including resolution-of-identity techniques and different approaches to the frequency integration of the self-energy or acceleration by offloading compute-intensive matrix operations using graphics processing units in a hybrid OpenMP/Cuda scheme. A distinctive feature of VOTCA-XTP is the capability to couple the calculation of electronic excitations to a classical polarizable environment on an atomistic level in a coupled quantum- A nd molecular-mechanics (QM/MM) scheme, where a complex morphology can be imported from Molecular Dynamics simulations. The capabilities and limitations of the GW-BSE implementation are illustrated with two examples. First, we study the dependence of optically active electron-hole excitations in a series of diketopyrrolopyrrole-based oligomers on molecular-architecture modifications and the number of repeat units. Second, we use the GW-BSE/MM setup to investigate the effect of polarization on localized and intermolecular charge-transfer excited states in morphologies of low-donor content rubrene-fullerene mixtures. These showcases demonstrate that our implementation currently allows us to treat systems with up to 2500 basis functions on regular shared-memory workstations, providing accurate descriptions of quasiparticle and coupled electron-hole excited states of various characters on an equal footing