HP - A code for the calculation of Hubbard parameters using density-functional perturbation theory
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We present here the coupling of a polarizable embedding (PE) model to the recently developed multiconfiguration short-range density functional theory method (MC-srDFT), which can treat multiconfigurational systems with a simultaneous account for dynamical ...
Peer reviewing is one of the core processes of science. While the typical blind system helps to improve original submissions, there are opportunities for academic publishing to learn from open source practices (commits, bug reports, feature requests, docum ...
Localized Wannier functions provide an efficient and intuitive means by which to compute dielectric properties from first principles. They are most commonly constructed in a post-processing step, following total-energy minimization. Nonorthogonal generaliz ...
We measured the momentum dependence of magnetic excitations in the model spin-1/2 2D antiferromagnetic insulator Sr2CuO2Cl2 (SCOC). We identify a single-spin-wave feature and a multimagnon continuum, with different polarization dependences. The spin waves ...
We present a general simulation framework for assessing the performance of nanoscale devices that combines several powerful and widely used open-source codes, and based on minimal but chemically accurate tight-binding Hamiltonians obtained from density-fun ...
We present release 2.0 of the ALPS (Algorithms and Libraries for Physics Simulations) project, an open source software project to develop libraries and application programs for the simulation of strongly correlated quantum lattice models such as quantum ma ...
In this contribution we explore a new and simple approach for immobilizing enzymes like glucose oxidase on SU-8 surfaces to develop a smart substrate integrated in microfluidics. SU-8 is a well known photoresist often used in microfluidic prototyping. Immo ...
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The electronic ground state of a periodic system is usually described in terms of extended Bloch orbitals, but an alternative representation in terms of localized "Wannier functions" was introduced by Gregory Wannier in 1937. The connection between the Blo ...
Do you remember the Open Source Geospatial Research and Education Symposium (OGRS) in Nantes? "Les Machines de l’Île", the Big Elephant, the "Storm Boat" with Claramunt, Petit et al. (2009), and "le Biniou et la Bombarde"? A second edition of OGRS was prom ...
We present a new release of the turboTDDFT code featuring an implementation of hybrid functionals, a recently introduced pseudo-Hermitian variant of the Liouville-Lanczos approach to time-dependent density-functional perturbation theory, and a newly develo ...