Jožef Stefan Institute

Abstract: Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches Quantum ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software

Abstract: The ENDF/B-VII.1 library is our latest recommended evaluated nuclear data file for use in nuclear science and technology applications, and incorporates advances made in the five years since the release of ENDF/B-VII.0. These advances focus on neutron cross sections, covariances, fission product yields and decay data, and represent work by the US Cross Section Evaluation Working Group (CSEWG) in nuclear data evaluation that utilizes developments in nuclear theory, modeling, simulation, and experiment. The principal advances in the new library are: (1) An increase in the breadth of neutron reaction cross section coverage, extending from 393 nuclides to 423 nuclides; (2) Covariance uncertainty data for 190 of the most important nuclides, as documented in companion papers in this edition; (3) R-matrix analyses of neutron reactions on light nuclei, including isotopes of He, Li, and Be; (4) Resonance parameter analyses at lower energies and statistical high energy reactions for isotopes of Cl, K, Ti, V, Mn, Cr, Ni, Zr and W; (5) Modifications to thermal neutron reactions on fission products (isotopes of Mo, Tc, Rh, Ag, Cs, Nd, Sm, Eu) and neutron absorber materials (Cd, Gd); (6) Improved minor actinide evaluations for isotopes of U, Np, Pu, and Am (we are not making changes to the major actinides 235,238U and 239Pu at this point, except for delayed neutron data and covariances, and instead we intend to update them after a further period of research in experiment and theory), and our adoption of JENDL-4.0 evaluations for isotopes of Cm, Bk, Cf, Es, Fm, and some other minor actinides; (7) Fission energy release evaluations; (8) Fission product yield advances for fission-spectrum neutrons and 14 MeV neutrons incident on 239Pu; and (9) A new decay data sublibrary. Integral validation testing of the ENDF/B-VII.1 library is provided for a variety of quantities: For nuclear criticality, the VII.1 library maintains the generally-good performance seen for VII.0 for a wide range of MCNP simulations of criticality benchmarks, with improved performance coming from new structural material evaluations, especially for Ti, Mn, Cr, Zr and W. For Be we see some improvements although the fast assembly data appear to be mutually inconsistent. Actinide cross section updates are also assessed through comparisons of fission and capture reaction rate measurements in critical assemblies and fast reactors, and improvements are evident. Maxwellian-averaged capture cross sections at 30 keV are also provided for astrophysics applications. We describe the cross section evaluations that have been updated for ENDF/B-VII.1 and the measured data and calculations that motivated the changes, and therefore this paper augments the ENDF/B-VII.0 publication [M. B. Chadwick, P. Obložinský, M. Herman, N. M. Greene, R. D. McKnight, D. L. Smith, P. G. Young, R. E. MacFarlane, G. M. Hale, S. C. Frankle, A. C. Kahler, T. Kawano, R. C. Little, D. G. Madland, P. Moller, R. D. Mosteller, P. R. Page, P. Talou, H. Trellue, M. C. White, W. B. Wilson, R. Arcilla, C. L. Dunford, S. F. Mughabghab, B. Pritychenko, D. Rochman, A. A. Sonzogni, C. R. Lubitz, T. H. Trumbull, J. P. Weinman, D. A. Br, D. E. Cullen, D. P. Heinrichs, D. P. McNabb, H. Derrien, M. E. Dunn, N. M. Larson, L. C. Leal, A. D. Carlson, R. C. Block, J. B. Briggs, E. T. Cheng, H. C. Huria, M. L. Zerkle, K. S. Kozier, A. Courcelle, V. Pronyaev, and S. C. van der Marck, “ENDF/B-VII.0: Next Generation Evaluated Nuclear Data Library for Nuclear Science and Technology,” Nuclear Data Sheets 107, 2931 (2006)].

Abstract: We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly{correlated materials where the one{electron description breaks down. We illustrate the method with several examples where interactions play a dominant role: systems near metal{insulator transition, systems near volume collapse transition, and systems with local moments.

Abstract: The role of computer graphics in different aspects of simulating matter on the atomic scale is discussed. The computer graphics is useful in specifying and examining chemical structures, since it is nowadays possible to study––with density functional theory––complex systems containing up to a few hundreds in-equivalent atoms. Furthermore, computer graphics is also an indispensable tool in analysing computed data and facilitates interpretation of results. In this context XCrySDen ( http://www.xcrysden.org/ ) is presented, a crystalline- and molecular-structure visualisation program, which aims at display of isosurfaces and contours, which can be superimposed on crystalline structures and interactively rotated and manipulated. Another aspect of computer utilisation in simulations that takes advantage of the computer’s graphics capabilities, is that it provides intuitive graphical user interfaces for the simulation setup. It is demonstrated how such interfaces are easily built using the developed GUIB software ( http://www-k3.ijs.si/kokalj/guib/ ).

Abstract: Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudo-potential and projector-augmented-wave approaches. Quantum ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement theirs ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.