نتایج جستجو برای: quantum espresso

تعداد نتایج: 296639  

2005
David Kirsh

I argue that it is not possible to accurately represent our task settings as closed environments with a single well defined cost structure. Natural environments are places where many things are done, often at the same time, and often by many people. To appreciate the way such invariants of everyday life affect design I present a case study, a micro-analysis of espresso making at Starbucks to sh...

2014
K. A. Geißler P. Finke

Morgens halb acht in Deutschland: Über den Fernsehschirm tickern die aktuellsten Börsenkurse, das Smartphone zeigt die Mails der Nacht, bei einem Espresso gelingt ein fl üchtiger Blick in die Tageszeitung. In dieser Welt des Jetzt und Sofort erscheint alles möglich – doch tatsächlich bleibt so vieles auf der Strecke. Wie sind wir in den Strudel der Zeitverdichtung geraten? Sind die neuen Medien...

Journal: :Computer Physics Communications 2022

We introduce turboMagnon, an implementation of the Liouville-Lanczos approach to linearized time-dependent density-functional theory, designed simulate spin-wave spectra in solid-state materials. The code is based on noncollinear spin-polarized framework and self-consistent inclusion spin-orbit coupling that allow model complex magnetic excitations. spin susceptibility matrix computed using Lan...

Journal: :Journal of Alloys and Compounds 2021

We compared the heat capacity and thermal conductivity of ThN calculated using ab initio methods versus recently published porosity-free experimental data. The experiments provided only a cumulative contribution from phonons electrons; problem thus presented was how to distinguish between each new correlations were developed. used generalized gradient approximation (GGA) Perdew, Burke, Ernzerho...

Journal: :Turkish Journal of Chemistry 2023

Carbon nanotubes (CNTs) are known to have a wide range of applications in various fields discipline. In this research, the ability metallic armchair (5, 5) CNT detect acetaldehyde (C2 H4 O) was investigated using first-principles density functional theory (DFT) as implemented Quantum ESPRESSO with Generalized Gradient Approximation (GGA). Accordingly, it found that C2 O preserved behavior CNT. ...

Journal: :Computer Physics Communications 2013
Rostam Golesorkhtabar Pasquale Pavone Jürgen Spitaler Peter Puschnig Claudia Ambrosch-Draxl

Elastic properties play a key role in materials science and technology. The elastic tensors at any order are defined by the Taylor expansion of the elastic energy or stress in terms of the applied strain. In this paper, we present ElaStic, a tool that is able to calculate the full second-order elastic stiffness tensor for any crystal structure from ab initio total-energy and/or stress calculati...

Journal: :Monthly Notices of the Royal Astronomical Society 2021

Journal: :European Food Research and Technology 2014

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