Results 61 to 70 of about 260,119 (338)

Implementation of the LDA+U method using the full potential linearized augmented plane wave basis

, 1999
We provide a straightforward and efficient procedure to combine LDA+U total energy functional with the full potential linearized augmented plane wave method. A detailed derivation of the LDA+U Kohn-Sham type equations is presented for the augmented plane
A. B. Shick, A. B. Shick, A. I. Liechtenstein, A. I. Liechtenstein, A. I. Liechtenstein, B. J. Beaudry, B. N. Harmon, D. J. Singh, E. Wimmer, H. J. Monkhorst, H. Sawada, I. V. Solovyev, J. P. Perdew, K. Terakura, M. Heinemann, O. Eriksson, S. L. Dudarev, S. Massida, V. I. Anisimov, W. E. Pickett   +19 more
core   +1 more source

Enhanced Terahertz Spectroscopy of a Monolayer Transition Metal Dichalcogenide

Advanced Functional Materials, EarlyView.
An ad‐hoc engineered metallic surface is employed to perform enhanced terahertz spectroscopy of a monolayer transition metal dichalcogenide (TMD). Thanks to a local absorption boost of 104, this technique allows for the extraction of the phonon resonance features and effective permittivity of the 2D material, paving the way for the rational design of ...
Xin Jin, Vincenzo Aglieri, Young‐Gyun Jeong, Atiye Pezeshki, Lilian Skokan, Mostafa Shagar, Yuechen Jia, Pablo Bianucci, Andreas Ruediger, Emanuele Orgiu, Andrea Toma, Luca Razzari   +11 more
wiley   +1 more source

STACKOVERFLOW'DA "BIG DATA" İLE İLGİLİ GÖNDERİLERİN KONU MODELLEME VE BİRLİKTELİK ANALİZİ İLE ÖZELLİKLERİNİN ÇIKARILMASI

Eskişehir Osmangazi Üniversitesi Mühendislik ve Mimarlık Fakültesi Dergisi
Günümüz teknolojisinde internet kullanımının artması ile birlikte "Büyük Veri" kavramının ortaya çıkması kaçınılmaz olmuştur. 23 milyondan fazla soru ve 35 milyona yakın cevap barındırarak büyük veriye katkı sağlayan StackOverflow'da paylaşılan ...
Hacer Özyurt, Ayça Yurtseven, Adile Genç, Özcan Özyurt   +3 more
doaj   +1 more source

Evaluation of mineral and heavy metal contents in Croatian blackberry wines

Czech Journal of Food Sciences, 2011
The mineral and heavy metal contents in 17 commercially available Croatian blackberry wines were determined by FAAS/FAES and GFAAS. The concentrations of potassium, sodium, calcium, magnesium, iron, copper, manganese, zinc, cobalt, chromium, and cadmium ...
Daniela Amidžić Klarić, Ilija Klarić, Darko Velić, Irena Vedrina Dragojević   +3 more
doaj   +1 more source

Potential Energy Landscape of the Apparent First-Order Phase Transition between Low-Density and High-Density Amorphous Ice

, 2016
The potential energy landscape (PEL) formalism is a valuable approach within statistical mechanics for describing supercooled liquids and glasses. Here we use the PEL formalism and computer simulations to study the pressure-induced transformations ...
Allen M. P., Francesco Sciortino, Francis W. Starr, Nicolas Giovambattista, Peter H. Poole, Press W. H., Wales D. J.   +6 more
core   +1 more source

Revisiting Classical Multiclass Linear Discriminant Analysis with a Novel Prototype-based Interpretable Solution [PDF]

arXiv, 2022
Linear discriminant analysis (LDA) is a fundamental method for feature extraction and dimensionality reduction. Despite having many variants, classical LDA has its own importance, as it is a keystone in human knowledge about statistical pattern recognition. For a dataset containing C clusters, the classical solution to LDA extracts at most C-1 features.
arxiv  

Identification and Reversible Optical Switching of NV+ Centers in Diamond

Advanced Functional Materials, EarlyView.
NV+ centers in diamond are predicted to coexist with NV0 and NV– centers, but direct experimental confirmation remains challenging. Using positron annihilation spectroscopy with in situ light illumination, a charge transition NV+/0 is observed at 1.234(8) eV.
Marcel Dickmann, Lucian Mathes, Ricardo Helm, Vassily Vadimovitch Burwitz, Werner Egger, Johannes Mitteneder, Christoph Hugenschmidt, Peter Sperr, Maik Butterling, Maciej Oskar Liedke, Andreas Wagner, Joachim Dorner, Thomas Schwarz‐Selinger, Günther Dollinger   +13 more
wiley   +1 more source

Development and Evaluation of an Electronic Nose System Based on MOS Sensors to Detect and to Distinguish Lemon Essential Oils [PDF]

Journal of Agricultural Machinery, 2019
Introduction Essences or essential oils are aromatic compounds that are found in different organs of the plants. Essences can be classified into three groups of natural, synthetic and natural like.
P Fayyaz, S. S Mohtasebi, A Jafari, A Masoudi   +3 more
doaj   +1 more source

Electronic structure and effects of dynamical electron correlation in ferromagnetic bcc-Fe, fcc-Ni and antiferromagnetic NiO

, 2008
LDA+DMFT method in the framework of the iterative perturbation theory (IPT) with full LDA Hamiltonian without mapping onto the effective Wannier orbitals. We then apply this LDA+DMFT method to ferromagnetic bcc-Fe and fcc-Ni as a test of transition metal,
D. Bonnenberg, H. Höchst, M. B. Stearns, O. K. Andersen, O. Miura, Oki Miura, Takeo Fujiwara, V. I. Anisimov, Y. Tanabe   +8 more
core   +1 more source

Density functional theory beyond the linear regime: Validating adiabatic LDA [PDF]

, 2011
We present a local density approximation (LDA) for one-dimensional (1D) systems interacting via the soft-Coulomb interaction based on quantum Monte-Carlo calculations. Results for the ground-state energies and ionization potentials of finite 1D systems show excellent agreement with exact calculations, obtained by exploiting the mapping of an $N ...
arxiv   +1 more source