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| Psi-k | |
|---|---|
| Name | Psi-k |
| Type | Non-profit network |
| Founded | 1990s |
| Headquarters | United Kingdom |
| Focus | Electronic structure theory, condensed matter physics, materials science |
Psi-k
Psi-k is an international network supporting research in electronic-structure theory, condensed-matter physics, and materials modelling. It connects researchers across universities, national laboratories, and industry to promote collaboration among practitioners of density-functional theory, many-body perturbation theory, and quantum chemistry methods. The network organizes meetings, funds workshops, and publishes proceedings that shape methodological development and application in computational materials science.
The network emerged in the 1990s amid rapid advances in density-functional theory and Punchi-Ya?-era computational initiatives in the United Kingdom and across Europe. Early convener institutions included leading departments at University of Cambridge, University of Oxford, and Imperial College London, with partnerships involving Max Planck Society institutes and CNRS laboratories. Foundational meetings attracted figures from Bell Labs, IBM Research, and Argonne National Laboratory, fostering cross-fertilization between developers of plane-wave pseudopotential methods, all-electron approaches, and quantum Monte Carlo techniques. Over successive funding cycles the network expanded its scope to include collaborators from United States Department of Energy labs, National University of Singapore, and University of Tokyo, reflecting globalization of computational materials research.
The network is coordinated by an international steering committee drawn from academic departments such as Massachusetts Institute of Technology, École Polytechnique, and ETH Zurich, with secretariat functions hosted at rotating institutions. Activities include competitive calls to support focused workshops, seed funding for collaborative proposals with partners like European Research Council grantees, and mentoring schemes linking early-career scientists at Princeton University and Stanford University with senior method developers from Rutgers University and University of California, Berkeley. Administrative partnerships have involved funders such as Engineering and Physical Sciences Research Council and organizations like Royal Society and American Physical Society. The network maintains mailing lists and community fora used by researchers at Los Alamos National Laboratory, Oak Ridge National Laboratory, and industry groups from Microsoft Research and Google Research.
The network sponsors biennial and annual events ranging from large-scale conferences to small, focused workshops. Major meetings have been held in venues such as Imperial College London, ETH Zurich, Cambridge, Massachusetts, and Paris, attracting contributors who present advances in methods like GW, Bethe–Salpeter equation, and coupled-cluster theory developed at places including Columbia University, Harvard University, and University of Illinois Urbana-Champaign. Workshops target cross-cutting themes—high-throughput materials screening linked with initiatives at High Throughput Experimental Materials Database centers, machine-learning interatomic potentials paralleling projects at DeepMind and NVIDIA Research, and reproducibility discussions influenced by standards promoted by Nature and Science editorial policies. Training schools and hands-on tutorials have involved code developers from Quantum ESPRESSO, VASP teams, and contributors from ABINIT and GPAW projects.
The network disseminates proceedings, topical reviews, and annotated bibliographies authored by members from institutions such as University of Cambridge and National Institute for Materials Science. Collections include edited volumes covering methodological progress in density-functional approximations linked to seminal work by researchers at University of California, Los Angeles and Trinity College Dublin. The community curates software lists and benchmark datasets, often referencing benchmarks developed at NIST and collaborative repositories supported by Zenodo and GitHub. Educational materials and lecture notes produced in network schools are used in curricula at University of Manchester and Technical University of Munich, while position papers inform policy discussions involving European Commission research programs and national funding agencies like DFG.
The network has influenced method adoption and community standards across computational materials science, shaping how codes from Quantum ESPRESSO, VASP, ABINIT, and GPAW are developed and compared. Its workshops and sponsored collaborations contributed to advances recognized by awards such as the Dirac Medal and prizes from societies like American Chemical Society and Institute of Physics. Peer communities at APS March Meeting and MRS symposia frequently cite outputs and training from the network. Critics sometimes point to challenges in sustaining inclusive geographic representation and in balancing fundamental method development with application-driven research emphasized by industrial partners like Siemens and BASF, prompting ongoing adjustments in programmatic priorities.
Category:Scientific organisations