Results 21 to 30 of about 23,049 (233)

Energy lowering of current-carrying single-particle states in open-shell atoms due to an exchange-correlation vector potential

, 2004
Current-density-functional theory is used to perturbatively calculate single-particle energies of open-shell atoms prepared in a current-carrying state.
Becke, Becke, Capelle, Chen, Colwell, Dreizler, Gunnarsson, Kohn, Kohn, Lee, Lee, Lee, Orestes, Parr, Perdew, Perdew, Rasolt, Vignale, Vignale, Vignale, Vignale   +20 more
core   +1 more source

Toward Knowledge‐Based Workflows: A Semantic Approach to Atomistic Simulations for Mechanical and Thermodynamic Properties

Advanced Engineering Materials, EarlyView.
Knowledge‐based atomistic workflows are presented for mechanical and thermodynamic properties. By coupling modular simulations with ontology‐aligned metadata and provenance, Fe case studies on elastic behavior, defects, thermal properties, and Hall–Petch strengthening reveal how FAIR, queryable, and reusable simulation data can be generated. Mechanical
Abril Azócar Guzmán, Hoang‐Thien Luu, Sarath Menon, Tilmann Hickel, Nina Merkert, Stefan Sandfeld   +5 more
wiley   +1 more source

Effective bias and potentials in steady-state quantum transport: A NEGF reverse-engineering study

, 2016
Using non-equilibrium Green's functions combined with many-body perturbation theory, we have calculated steady-state densities and currents through short interacting chains subject to a finite electric bias.
Karlsson, Daniel, Verdozzi, Claudio
core   +1 more source

Assessment of density-functional approximations: Long-range correlations and self-interaction effects [PDF]

, 2004
The complex nature of electron-electron correlations is made manifest in the very simple but nontrivial problem of two electrons confined within a sphere.
J. E. Alvarellos, J. Jung, J. Jung, J. P. Perdew, P. García-González, R. W. Godby, R. W. Godby   +6 more
core   +2 more sources

An Experimental High‐Throughput Approach for the Screening of Hard Magnet Materials

Advanced Engineering Materials, EarlyView.
An entire workflow for the high‐throughput characterization and analysis of compositionally graded magnetic films is presented. Characterization protocols, data management tools and data analysis approaches are illustrated with test case Sm(Fe, V)12 based films.
William Rigaut, Pierre Le Berre, Hamdi Jaballah, Lukas Fink, Victor Poline, Richard Haettel, Stéphane Grenier, Gilbert Chahine, Ewen Bellec, Guillaume Buatier, Wilfried Hortschitz, Santa Pile, Thomas Schrefl, Nils Blanc, Yuan Hong, Thibaut Devillers, Nora M. Dempsey   +16 more
wiley   +1 more source

Generalized stacking fault energy surfaces and dislocation properties of aluminum

, 1999
We have employed the semidiscrete variational generalized Peierls-Nabarro model to study the dislocation core properties of aluminum. The generalized stacking fault energy surfaces entering the model are calculated by using first-principles Density ...
A. Wright, B. Joós, B. Joós, B. von Sydow, Efthimios Kaxiras, F. Ercolessi, F. R. N. Nabarro, G. Schoeck, Gang Lu, H. J. Monkhorst, J. D. Eshelby, J. Hartford, J. P. Hirth, J. Perdew, J. R. Rice, J. R. Rice, M. J. Mills, M. S. Duesbery, Nicholas Kioussis, P. Hohenberg, R. Miller, R. Peierls, V. Bulatov, V. V. Bulatov, V. V. Bulatov, V. Vitek, V. Vitek, V. Vitek, Vasily V. Bulatov, W. Benoit, W. Kohn, Y. Juan, Y. Sun   +32 more
core   +1 more source

Analyzing Electronic Excitations and Exciton Binding Energies in Y6 Films

Advanced Functional Materials, EarlyView.
The Y6 molecule is used for increasing the efficiency of organic solar cells. The exciton binding energy is calculated for ensembles of Y6 molecules that are representative of the typically used films. The calculations show that the excitons typically spread out over many molecules.
Sahar Javaid Akram, Sophie Meißner, Stephan Kümmel   +2 more
wiley   +1 more source

Conductance of a quantum point contact based on spin-density-functional theory

, 2007
We present full quantum mechanical conductance calculations of a quantum point contact (QPC) performed in the framework of the density functional theory (DFT) in the local spin-density approximation (LDA).
A. Kristensen, G. F. Giuliani, H. Bruus, H. Mizuta, I. V. Zozoulenko, S. Datta, S. Ihnatsenka   +6 more
core   +1 more source

Photoswitchable Conductive Metal–Organic Frameworks

Advanced Functional Materials, EarlyView.
A conductive material where the conductivity can be modulated remotely by irradiation with light is presented. It is based on films of conductive metal–organic framework type Cu3(HHTP)2 with embedded photochromic molecules such as azobenzene, diarylethene, spiropyran, and hexaarylbiimidazole in the pores.
Yidong Liu, Mersad Mostaghimi, Abhinav Chandresh, Saibal Jana, Wolfgang Wenzel, Lars Heinke   +5 more
wiley   +1 more source

Levy-Lieb principle: The bridge between the electron density of Density Functional Theory and the wavefunction of Quantum Monte Carlo

, 2014
The constrained-search principle introduced by Levy and Lieb, is proposed as a practical, though conceptually rigorous, link between Density Functional Theory (DFT) and Quantum Monte Carlo (QMC).
Site, L. Delle
core   +1 more source