Nonlocal kinetic energy functionals in real space using a Yukawa-potential kernel: Properties, linear response, and model functionals

2021 ◽  
Vol 103 (15) ◽  
Author(s):  
F. Sarcinella ◽  
E. Fabiano ◽  
L. A. Constantin ◽  
F. Della Sala
Keyword(s):  
Kinetic Energy ◽  
Linear Response ◽  
Yukawa Potential ◽  
Real Space ◽  
Energy Functionals ◽  
Potential Kernel

scholarly journals Linear-Response Calculations of Electron-Phonon Coupling Parameters and Free Energies of Defects

1995 ◽  
Vol 408 ◽  
Author(s):  
Andrew A. Quong ◽  
Amy Y. Liu
Keyword(s):  
Linear Response ◽  
Harmonic Approximation ◽  
Linear Response Theory ◽  
Real Space ◽  
Vibrational Properties ◽  
Phonon Coupling ◽  
Free Energies ◽  
Electron Phonon Coupling ◽  
Coupling Parameters ◽  
Average Electron

AbstractLinear-response theory provides an efficient approach for calculating the vibrational properties of solids. Moreover, because the use of supercells is eliminated, points with little or no symmetry in the Brillouin zone can be handled. This allows accurate determinations of quantities such as real-space force constants and electron-phonon coupling parameters. We present highly converged calculations of the spectral function α2F(ω) and the average electron-phonon coupling for Al, Pb, and Li. We also present results for the free energy of vacancy formation in Al calculated within the harmonic approximation.

scholarly journals Kinetic-energy functionals studied by surface calculations

1998 ◽  
Vol 57 (19) ◽  
pp. 12611-12615 ◽  
Author(s):  
L. Vitos ◽  
H. L. Skriver ◽  
J. Kollár
Keyword(s):  
Kinetic Energy ◽  
Energy Functionals

Orbital-free kinetic-energy functionals for the nearly free electron gas

1998 ◽  
Vol 58 (20) ◽  
pp. 13465-13471 ◽  
Author(s):  
Yan Alexander Wang ◽  
Niranjan Govind ◽  
Emily A. Carter
Keyword(s):  
Kinetic Energy ◽  
Free Electron ◽  
Electron Gas ◽  
Energy Functionals ◽  
Orbital Free

Kinetic energy functionals from the Kohn–Sham potential

2000 ◽  
Vol 2 (22) ◽  
pp. 5049-5056 ◽  
Author(s):  
Rollin A. King ◽  
Nicholas C. Handy
Keyword(s):  
Kinetic Energy ◽  
Energy Functionals

Intervalley kinetic energy terms in the effective mass equation: a one-dimensional analytical study

1989 ◽  
Vol 67 (9) ◽  
pp. 896-903 ◽  
Author(s):  
Lorenzo Resca
Keyword(s):  
Kinetic Energy ◽  
Effective Mass ◽  
Analytical Study ◽  
Three Dimensional ◽  
Real Space ◽  
The Other ◽  
Alternative Formulation ◽  
One Dimensional ◽  
Symmetry Properties ◽  
Band Case

We show that a one-dimensional analytical study allows us to test and clarify the derivation, assumptions, and symmetry properties of the intervalley effective mass equation (IVEME). In particular, we show that the IVEME is consistent with a two-band case, and is in fact exact for a model that satisfies exactly all its assumptions. On the other hand, an alternative formulation in k-space that includes intervalley kinetic energy terms is consistent with a one-band case, provided that intra-valley kinetic energy terms are also calculated consistent with one band. We also show that the standard symmetry assumptions for both real space and k-space formulations are not actually exact, but are consistent with a "total symmetric" projection, or with taking spherical averages in a three-dimensional case.

Kinetic-energy functionals via Padé approximations

1987 ◽  
Vol 35 (1) ◽  
pp. 438-441 ◽  
Author(s):  
Andrew E. DePristo ◽  
Joel D. Kress
Keyword(s):  
Kinetic Energy ◽  
Padé Approximations ◽  
Energy Functionals ◽  
Pade Approximations
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