Results 261 to 270 of about 855,474 (292)

Density functional calculation of magnetic susceptibilities

Journal of Applied Physics, 1982
The transverse wave vector and frequency dependent magnetic susceptibility matrix for ferromagnetic nickel is studied at T = 0 °K using a procedure based on density functional theory. Wave functions and energies from a first principles band calculation are used in numerical evaluations.
J. Callaway, S. P. Singhal, L. Adamowicz
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Relativistic all-electron density functional calculations

Journal of Computational Chemistry, 1999
The current status of relativistic density functional theory is reviewed. For most applications relevant to chemistry, relativistic corrections to the electron interaction and radiative corrections are not important, and the (four-component) Dirac–Kohn–Sham model can be viewed as a reference.
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Semiconductor thermochemistry in density functional calculations

Physical Review B, 2008
The local-density and generalized gradient approximations (LDA and GGA) to density functional theory (DFT) exhibit incomplete error cancellation when energy differences are taken between chemically dissimilar systems. This energy inconsistency is manifested, e.g., in the tendency to underestimate the heat (enthalpy) of formation of semiconducting and ...
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Spin-density functional calculations for chromium

Journal of Magnetism and Magnetic Materials, 1980
Abstract Spin-density functional theory is used to calculate the electronic structure of chromium whose ground state is — in separate sets of calculations — assumed to be paramagnetic (P-Cr) (not spin polarized), ferromagnetic (F-Cr) and antiferromagnetic (AF-Cr) (ignoring the spin-density wave).
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Density Functional Calculations on Special Clusters

1996
Researchers have long used beams of particles and/or laser light to bombard surfaces. In vacuum, this bombardment sputters away the surface and affords many techniques for studing the particles that are knocked out of the surface. In a good vacuum most of the particles that are sputtered away are electrically neutral and are individual atoms rather ...
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Orbital-Free Density Functional Theory: An Attractive Electronic Structure Method for Large-Scale First-Principles Simulations

Chemical Reviews, 2023
Wenhui Mi, Kai Luo, S B Trickey
exaly  

DENSITY FUNCTIONAL CALCULATION OF VIBRATIONAL DYNAMICS

2002
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Hrenar, Tomica, Meić, Zlatko
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Density-functional calculations for excited-state energies

Physical Review A, 1988
, Englisch, , Fieseler, , Haufe
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Transition-metal-atom-pairs deposited on g-CN monolayer for nitrogen reduction reaction: Density functional theory calculations

Chinese Journal of Catalysis, 2021
Yong Qian, Naigen Zhou, Neng Li
exaly  

Dispersion-Corrected Density Functional Calculations

2006
I-Chun Lin, Enrico Tapavicza, Mauricio Countinho-Neto, lvano Tavernelli, Ursula Rothlisberger   +4 more
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