Results 21 to 30 of about 855,474 (292)

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.
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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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Avoiding Unbound Anions in Density Functional Calculations

, 2011
Converged approximate density functional calculations usually do not bind anions, due to large self-interaction error. But Hartree-Fock calculations have no such prob- lem, producing negative HOMO energies.
Burke, Kieron, Kim, Min-Cheol, Sim, Eunji   +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 Calculations On First-Row Transition Metals

, 1994
The excitation energies and ionization potentials of the atoms in the first transition series are notoriously difficult to compute accurately. Errors in calculated excitation energies can range from 1--4 eV at the Hartree-Fock level, and errors as high ...
Hay, P. Jeffrey, Martin, Richard L., Russo, Thomas V.   +2 more
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Low-pressure phase diagram of crystalline benzene from quantum Monte Carlo [PDF]

, 2016
We studied the low-pressure (0–10 GPa) phase diagram of crystalline benzene using quantum Monte Carlo and density functional theory (DFT) methods. We performed diffusion quantum Monte Carlo (DMC) calculations to obtain accurate static phase diagrams as ...
Azadi, S
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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
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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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Density functional calculations of nanoscale conductance

, 2007
Density functional calculations for the electronic conductance of single molecules are now common. We examine the methodology from a rigorous point of view, discussing where it can be expected to work, and where it should fail.
Bokes P, Bokes P Jung J Godby R W, Casida M E, Cohen-Tannoudji C, Connie Chang, Di Ventra M, Drake G W F, Fiolhais C, Furche F, Garcia-Suarez V M Kostyrko T Bailey S Lambert C Bulka B R, Grabo T, Hettler M, Hou S, Jiang F Zhou Y X Chen H Note R Mizuseki H Kawazoe Y, Jung J Bokes P Godby R W, KE S-H Baranger H U Yang W, Kieron Burke, Landauer R, Mahan G D, Maitra N T, Marques M A L, Max Koentopp, McEuen P L, Piccinin S, Piccinin S Gebauer R Burke K Car R, Roberto Car, Stefanucci G, Stefanucci G, Stefanucci G, Ulrich J, Umrigar C J Gonze X Browne D A   +30 more
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DENSITY-FUNCTIONAL CALCULATIONS FOR Ce, Th, AND Pu METALS AND ALLOYS

Condensed Matter Physics, 2004
The phase diagrams of Ce, Th, and Pu metals have been studied by means of density-functional theory (DFT). In addition to these metals, the phase stability of Ce-Th and Pu-Am alloys has been also investigated from first-principles calculations.
A.Landa, P.Söderlind
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