Results 31 to 40 of about 6,241,670 (306)

Spectral density functionals for electronic structure calculations [PDF]

Physical Review B, 2004
We introduce a spectral density functional theory which can be used to compute energetics and spectra of real strongly--correlated materials using methods, algorithms and computer programs of the electronic structure theory of solids. The approach considers the total free energy of a system as a functional of a local electronic Green function which is ...
Savrasov, S. Y., Kotliar, G.
openaire   +3 more sources

Density functional theory calculations using the finite element method; pp. 155–178 [PDF]

Proceedings of the Estonian Academy of Sciences, 2008
We propose a method to solve Kohn–Sham equations and to calculate electronic states, total energy, and material properties of non-crystalline, non-periodic structures with l-dependent fully non-local real-space ab initio pseudopotentials using finite ...
Ondřej Čertík, Jiří Vackář, Jiří Plešek   +2 more
doaj   +1 more source

New algebraic formulation of density functional calculation [PDF]

Computer Physics Communications, 2000
This article addresses a fundamental problem faced by the ab initio community: the lack of an effective formalism for the rapid exploration and exchange of new methods. To rectify this, we introduce a novel, basis-set independent, matrix-based formulation of generalized density functional theories which reduces the development, implementation, and ...
Ismail-Beigi, Sohrab, Arias, T. A.
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Advances in Density-Functional Calculations for Materials Modeling [PDF]

Annual Review of Materials Research, 2019
During the past two decades, density-functional (DF) theory has evolved from niche applications for simple solid-state materials to become a workhorse method for studying a wide range of phenomena in a variety of system classes throughout physics, chemistry, biology, and materials science.
Maurer, Reinhard J., Freysoldt, Christoph, Reilly, Anthony M., Brandenburg, Jan Gerit, Hofmann, Oliver T., Björkman, Torbjörn, Lebègue, Sébastien, Tkatchenko, Alexandre   +7 more
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Memristive Switching and Density-Functional Theory Calculations in Double Nitride Insulating Layers

Micromachines, 2022
In this paper, we demonstrate a device using a Ni/SiN/BN/p+-Si structure with improved performance in terms of a good ON/OFF ratio, excellent stability, and low power consumption when compared with single-layer Ni/SiN/p+-Si and Ni/BN/p+-Si devices.
Sobia Ali Khan, Fayyaz Hussain, Daewon Chung, Mehr Khalid Rahmani, Muhammd Ismail, Chandreswar Mahata, Yawar Abbas, Haider Abbas, Changhwan Choi, Alexey N. Mikhaylov, Sergey A. Shchanikov, Byung-Do Yang, Sungjun Kim   +12 more
doaj   +1 more source

Density functional theory calculations on the CO catalytic oxidation on Al-embedded graphene [PDF]

RSC Advances, 2014
The oxidation of CO molecules on Al-embedded graphene has been investigated by using the first principles calculations. Both Eley–Rideal (ER) and Langmuir–Hinshelwood (LH) oxidation mechanisms are considered.
Q. G. Jiang, Z. M. Ao, S. Li, Z. Wen
doaj   +1 more source

Density Functional Theory Calculation

, 2023
Density functional theory (DFT) is a computational quantum mechanical modeling used in physics, chemistry, and materials science to evaluate the electronic structure (or nuclear structure, principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases.
openaire   +3 more sources

Accurate finite element method for atomic calculations based on density functional theory and Hartree-Fock method [PDF]

, 2011
An accurate finite element method is developed for atomic calculations based on density functional theory (DFT) within local density approximation (LDA) and Hartree-Fock (HF) method.
Masayuki Toyoda, Taisuke Ozaki, Ozaki, Taisuke, Toyoda, Masayuki   +3 more
core   +1 more source

Exploring the Electronic Landscape of Two-Dimensional Tin Monoxide: Layer Thickness and Crystallographic Symmetry Effects

Surfaces
The ability to precisely control the electronic bandgap is crucial for tailoring two-dimensional (2D) materials for optoelectronic applications. In this work, we systematically investigate the electronic structure of 2D tin monoxide (SnO) across various ...
Zhongkai Huang, Xinyu Wang, Xiaodong Deng, Liang Deng, Maolin Bo, Chuang Yao, Haolin Lu, Guankui Long   +7 more
doaj   +1 more source

Density Functional Theory Calculations on Polyacene Molecules

Advanced Science Letters, 2010
The structural and electronic properties of isolated linear and zigzag type polyacene molecules have been investigated by density functional theory calculations using B3LYP exchange-correlation functional with 6-31G(d) basis set. The zigzag polyacene molecules found to be energetically more stable than the linear structures and the optimized molecules ...
Pekoz, Rengin, Erkoc, Sakir
openaire   +2 more sources