0000000000816397

AUTHOR

Carlo Andrea Rozzi

showing 3 related works from this author

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

2020

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,…

spectroscopyPhotonelectronic-structure calculationsComputer sciencespectraQuantum dynamicsmolecular-dynamicsComplex systemGeneral Physics and AstronomyFOS: Physical sciences010402 general chemistryspin01 natural sciencesSettore FIS/03 - Fisica Della MateriaEngineeringTDDFTreal-space0103 physical sciencesoctopusgeneralized gradient approximationPhysical and Theoretical Chemistrydensity-functional theoryMassively parallelQuantumChemical Physicsreal time010304 chemical physicsComputational Physics (physics.comp-ph)scientific software0104 chemical sciencestotal-energy calculationsphysics.comp-phPhysical SciencesChemical Sciencespolarizable continuum modelState of matterSystems engineeringLight drivenDensity functional theoryPhysics - Computational Physics
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Electron-electron interactions in artificial graphene

2012

Recent advances in the creation and modulation of graphenelike systems are introducing a science of ``designer Dirac materials''. In its original definition, artificial graphene is a man-made nanostructure that consists of identical potential wells (quantum dots) arranged in an adjustable honeycomb lattice in the two-dimensional electron gas. As our ability to control the quality of artificial graphene samples improves, so grows the need for an accurate theory of its electronic properties, including the effects of electron-electron interactions. Here we determine those effects on the band structure and on the emergence of Dirac points.

NanostructureMaterials scienceCondensed Matter - Mesoscale and Nanoscale PhysicsStrongly Correlated Electrons (cond-mat.str-el)Condensed matter physicsGrapheneFOS: Physical sciencesGeneral Physics and AstronomyElectronlaw.inventionCondensed Matter - Strongly Correlated ElectronsQuantum dotlawLattice (order)Mesoscale and Nanoscale Physics (cond-mat.mes-hall)artificial grapheneFermi gasElectronic band structureQuantum well
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Exact Coulomb cutoff technique for supercell calculations in two dimensions

2009

We present a reciprocal space technique for the calculation of the Coulomb integral in two dimensions in systems with reduced periodicity, i.e., finite systems, or systems that are periodic only in one dimension. The technique consists in cutting off the long-range part of the interaction by modifying the expression for the Coulomb operator in reciprocal space. The physical result amounts in an effective screening of the spurious interactions originated by the presence of ghost periodic replicas of the system. This work extends a previous report [C. A. Rozzi et al., Phys. Rev. B 73, 205119 (2006)], where three-dimensional systems were considered. We show that the use of the cutoffs dramatic…

Coulomb operatorPhysicsFOS: Physical sciencessupercell calculationsCondensed Matter PhysicsElectronic Optical and Magnetic MaterialsCondensed Matter - Other Condensed MatterReciprocal latticeDimension (vector space)Quantum dotQuantum mechanicsSupercell (crystal)CoulombCutoffQuantum informationOther Condensed Matter (cond-mat.other)
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