Author
Micael J. T. Oliveira
Other affiliations: University of Coimbra, Claude Bernard University Lyon 1, Spanish National Research Council ...read more
Bio: Micael J. T. Oliveira is an academic researcher from Max Planck Society. The author has contributed to research in topics: Density functional theory & Time-dependent density functional theory. The author has an hindex of 22, co-authored 45 publications receiving 5623 citations. Previous affiliations of Micael J. T. Oliveira include University of Coimbra & Claude Bernard University Lyon 1.
Papers
More filters
Université catholique de Louvain1, Centre national de la recherche scientifique2, Université de Montréal3, French Alternative Energies and Atomic Energy Commission4, École normale supérieure de Lyon5, European Synchrotron Radiation Facility6, University of Liège7, University of Basel8, Université de Namur9, University of Milan10, Spanish National Research Council11, Dalhousie University12
TL;DR: The present paper provides an exhaustive account of the capabilities of ABINIT, with adequate references to the underlying theory, as well as the relevant input variables, tests and, if available, ABinIT tutorials.
2,226 citations
TL;DR: The octopus project as mentioned in this paper is a large-scale parallelization of density-functional theory in the ground state and time-dependent density functional theory for dynamical effects, with a focus on the optical (i.e. electronic) linear response properties of nanostructures and biomolecules.
Abstract: We report on the background, current status, and current lines of development of the octopus project. This program materializes the main equations of density-functional theory in the ground state, and of time-dependent density-functional theory for dynamical effects. The focus is nowadays placed on the optical (i.e. electronic) linear response properties of nanostructures and biomolecules, and on the non-linear response to high-intensity fields of finite systems, with particular attention to the coupled ionic-electronic motion (i.e. photo-chemical processes). In addition, we are currently extending the code to the treatment of periodic systems (both to one-dimensional chains, two-dimensional slabs, or fully periodic solids), magnetic properties (ground state properties and excitations), and to the field of quantum-mechanical transport or “molecular electronics.” In this communication, we concentrate on the development of the methodology: we review the essential numerical schemes used in the code, and report on the most recent implementations, with special attention to the introduction of adaptive coordinates, to the extension of our real-space technique to tackle periodic systems, and on large-scale parallelization. More information on the code, as well as the code itself, can be found at http://www.tddft.org/programs/octopus/. (© 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)
788 citations
French Alternative Energies and Atomic Energy Commission1, Université catholique de Louvain2, Confederation College3, University of Liège4, University of Grenoble5, Université de Montréal6, Universidad de Bogotá Jorge Tadeo Lozano7, Rutgers University8, Chinese Academy of Sciences9, Central University of Finance and Economics10, Josip Juraj Strossmayer University of Osijek11, University of Coimbra12, University of the Basque Country13, University of West Virginia14, McMaster University15, Dalhousie University16
TL;DR: The present paper aims to describe the new capabilities of ABINIT that have been developed since 2009, which include new physical and technical features that allow electronic structure calculations impossible to carry out in the previous versions.
639 citations
TL;DR: A library that contains routines to evaluate many of these functionals (around 180) and their derivatives, which are a fundamental part of any atomic, molecular, or solid-state code that uses density-functional theory.
479 citations
Harvard University1, Lawrence Livermore National Laboratory2, Massachusetts Institute of Technology3, University of the Basque Country4, University of Liège5, Forschungszentrum Jülich6, Queen's University Belfast7, University of Coimbra8, University of Zaragoza9, Martin Luther University of Halle-Wittenberg10, Max Planck Society11
TL;DR: This article discusses how the real-space approach has allowed for the recent development of new ideas for the simulation of electronic systems, and the exact solution of the Schrödinger equation for low-dimensionality systems.
Abstract: Real-space grids are a powerful alternative for the simulation of electronic systems. One of the main advantages of the approach is the flexibility and simplicity of working directly in real space where the different fields are discretized on a grid, combined with competitive numerical performance and great potential for parallelization. These properties constitute a great advantage at the time of implementing and testing new physical models. Based on our experience with the Octopus code, in this article we discuss how the real-space approach has allowed for the recent development of new ideas for the simulation of electronic systems. Among these applications are approaches to calculate response properties, modeling of photoemission, optimal control of quantum systems, simulation of plasmonic systems, and the exact solution of the Schrodinger equation for low-dimensionality systems.
436 citations
Cited by
More filters
Journal Article•
28,685 citations
University of Cambridge1, Istituto Italiano di Tecnologia2, Lancaster University3, University of Manchester4, Catalan Institution for Research and Advanced Studies5, Technical University of Denmark6, Nokia7, Queen Mary University of London8, University of Trento9, fondazione bruno kessler10, Technische Universität München11, Polytechnic University of Milan12, Centre national de la recherche scientifique13, University of Trieste14, University of Ioannina15, University of Geneva16, Trinity College, Dublin17, Texas Instruments18, University of Paris19, Spanish National Research Council20, Leiden University21, Delft University of Technology22, University of Patras23, École Normale Supérieure24, Radboud University Nijmegen25, Nest Labs26, Airbus UK27, Seoul National University28, Yonsei University29, University of Oxford30, Chalmers University of Technology31, University of Groningen32, STMicroelectronics33, Chemnitz University of Technology34, Max Planck Society35, Aalto University36
TL;DR: An overview of the key aspects of graphene and related materials, ranging from fundamental research challenges to a variety of applications in a large number of sectors, highlighting the steps necessary to take GRMs from a state of raw potential to a point where they might revolutionize multiple industries are provided.
Abstract: We present the science and technology roadmap for graphene, related two-dimensional crystals, and hybrid systems, targeting an evolution in technology, that might lead to impacts and benefits reaching into most areas of society. This roadmap was developed within the framework of the European Graphene Flagship and outlines the main targets and research areas as best understood at the start of this ambitious project. We provide an overview of the key aspects of graphene and related materials (GRMs), ranging from fundamental research challenges to a variety of applications in a large number of sectors, highlighting the steps necessary to take GRMs from a state of raw potential to a point where they might revolutionize multiple industries. We also define an extensive list of acronyms in an effort to standardize the nomenclature in this emerging field.
2,560 citations
TL;DR: The pymatgen library as mentioned in this paper is an open-source Python library for materials analysis that provides a well-tested set of structure and thermodynamic analyses relevant to many applications, and an open platform for researchers to collaboratively develop sophisticated analyses of materials data obtained both from first principles calculations and experiments.
2,364 citations
University of Barcelona1, University of the Basque Country2, Technical University of Denmark3, Malmö University4, University of Copenhagen5, SINTEF6, Aarhus University7, Brown University8, University of Wisconsin-Madison9, University of Warwick10, Carnegie Mellon University11, Purdue University12, Karlsruhe Institute of Technology13, ETH Zurich14, University of Freiburg15
TL;DR: The atomic simulation environment (ASE) provides modules for performing many standard simulation tasks such as structure optimization, molecular dynamics, handling of constraints and performing nudged elastic band calculations.
Abstract: The Atomic Simulation Environment (ASE) is a software package written in the Python programming language with the aim of setting up, steering, and analyzing atomistic simula- tions. In ASE, tasks are fully scripted in Python. The powerful syntax of Python combined with the NumPy array library make it possible to perform very complex simulation tasks. For example, a sequence of calculations may be performed with the use of a simple "for-loop" construction. Calculations of energy, forces, stresses and other quantities are performed through interfaces to many external electronic structure codes or force fields using a uniform interface. On top of this calculator interface, ASE provides modules for performing many standard simulation tasks such as structure optimization, molecular dynamics, handling of constraints and performing nudged elastic band calculations.
2,282 citations
Université catholique de Louvain1, Centre national de la recherche scientifique2, Université de Montréal3, French Alternative Energies and Atomic Energy Commission4, École normale supérieure de Lyon5, European Synchrotron Radiation Facility6, University of Liège7, University of Basel8, Université de Namur9, University of Milan10, Spanish National Research Council11, Dalhousie University12
TL;DR: The present paper provides an exhaustive account of the capabilities of ABINIT, with adequate references to the underlying theory, as well as the relevant input variables, tests and, if available, ABinIT tutorials.
2,226 citations