Results 41 to 50 of about 6,717,903 (305)

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, Freysoldt, Christoph, Reilly, Anthony, Brandenburg, Jan Gerit, Hofmann, Oliver, Björkman, Torbjörn, Lebègue, Sébastien, Tkatchenko, Alexandre   +7 more
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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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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
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Microhartree precision in density functional theory calculations [PDF]

Physical Review B, 2018
To address ultimate precision in density-functional-theory calculations we employ the full-potential linearized augmented planewave + local-orbital (LAPW+lo) method and justify its usage as a benchmark method. LAPW+lo and two completely unrelated numerical approaches, multi-resolution analysis (MRA) and linear combination of atomic orbitals, yield ...
Gulans, Andris, Kozhevnikov, Anton, Draxl, Claudia   +2 more
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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

and density functional theory calculations

, 2003
cited By 85International audienceDipole polarizabilities of small silicon clusters were discussed. Density functional theory calculations were performed. Results showed small effect of electron correlation for all studied clusters.
Maroulis, G., Pouchan, Claude, Bégué, Didier, George Maroulis, Didier Begué, Claude Pouchan   +5 more
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Small-occupation density functional correlation energy correction to wavefunction approximations [PDF]

, 2023
In this work, we introduce a novel hybrid approach, termed WFT-soDFT, designed to seamlessly incorporate DFT correlation into wavefunction ansatzes. This is achieved through a partitioning of the orbital space, distinguishing between large and small ...
José Aarón, Rodríguez-Jiménez, Abel, Carreras, David, Casanova   +2 more
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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
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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
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Stability and Electronic Properties of 1D and 2D Ca@C₆₀ Oligomers and Polymers

Inorganics
The polymerization of fullerenes is a significant method for obtaining fullerene-based materials that possess intriguing properties. Metallofullerenes, as a notable type of fullerene derivatives, are also capable of undergoing polymerization, potentially
Yabei Wu, Zhonghao Zhou, Zhiyong Wang
doaj   +1 more source