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In Situ Pseudopoten...
In Situ Pseudopotentials for Electronic Structure Theory
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- Björnson, Kristofer (author)
- Uppsala universitet,Materialteori,Department of Physics and Astronomy, Uppsala University, Uppsala, Sweden
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- Wills, John Michael (author)
- Los Alamos Natl Lab, Los Alamos, NM 87545 USA.,Los Alamos National Laboratory, Los Alamos, New Mexico, United States
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- Alouani, Mebarek (author)
- Univ Strasbourg, Inst Phys & Chim Mat Strasbourg, UMR 7504 CNRS UNISTRA, Strasbourg, France.,Institut de Physique et Chimie des Matériaux de Strasbourg, Université de Strasbourg, UMR 7504 CNRS-UNISTRA, Strasbourg, France
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- Grånäs, Oscar, 1979- (author)
- Uppsala universitet,Materialteori,Department of Physics and Astronomy, Uppsala University, Uppsala, Sweden
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- Thunström, Patrik, 1981- (author)
- Uppsala universitet,Materialteori,Department of Physics and Astronomy, Uppsala University, Uppsala, Sweden
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- Ong, Chin Shen (author)
- Uppsala universitet,Materialteori,Department of Physics and Astronomy, Uppsala University, Uppsala, Sweden
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- Eriksson, Olle, 1960- (author)
- Örebro universitet,Uppsala universitet,Materialteori,Örebro Univ, Sch Sci & Technol, SE-70182 Örebro, Sweden.,Institutionen för naturvetenskap och teknik,Department of Physics and Astronomy, Uppsala University, Uppsala, Sweden
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(creator_code:org_t)
- 2021-06-29
- 2021
- English.
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In: The Journal of Physical Chemistry C. - : American Chemical Society (ACS). - 1932-7447 .- 1932-7455. ; 125:27, s. 15103-15111
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Abstract
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- We present a general method of constructing in situ pseodopotentials from first-principles, all-electron, and full-potential electronic structure calculations of a solid. The method is applied to bcc Na, at low-temperature equilibrium volume. The essential steps of the method involve (i) calculating an all-electron Kohn-Sham eigenstate, (ii) replacing the oscillating part of the wave function (inside the muffin-tin spheres) of this state, with a smooth function, (iii) representing the smooth wave function in a Fourier series, and (iv) inverting the Kohn-Sham equation, to extract the pseudopotential that produces the state generated in steps i-iii. It is shown that an in situ pseudopotential can reproduce an all-electron full-potential eigenvalue up to the sixth significant digit. A comparison of the all-electron theory, in situ pseudopotential theory, and the standard nonlocal pseudopotential theory demonstrates good agreement, e.g., in the energy dispersion of the 3s band state of bcc Na.
Subject headings
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Publication and Content Type
- ref (subject category)
- art (subject category)
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