Potential Scaling in Density Functional Theory

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Les articles les plus proches

1. Très proche* Cité par cet article Pas pertinent

   Some Remarks on Scaling Relations in Density Functional Theory

   Wei-Tao Yang · 1987 · cité 13 fois · Pas encore résumé
2. Proche Cité par cet article Pas pertinent

   Relevance of the slowly varying electron gas to atoms, molecules, and solids.

   J. Perdew, L. Constantin, Espen Sagvolden et al. · 2006 · Physical Review Letters · cité 88 fois · Pas encore résumé

   Résumé scientifique

   We present a Thomas-Fermi-inspired density scaling under which electron densities of atomic, molecular, or condensed matter become both large and slowly varying, so that semiclassical approximations and second-order density gradient expansions are asymptotically exact for the kinetic and exchange energies. Thus, even for atoms and molecules, density-functional approximations should recover the universal second-order gradient expansions in this limit. We also explain why common generalized gradient approximations for exchange do not.

3. Apparenté* Cité par cet article Pas pertinent

   Rationale for mixing exact exchange with density functional approximations

   J. Perdew, M. Ernzerhof, K. Burke · 1996 · Journal of Chemical Physics · cité 5 775 fois · Pas encore résumé
4. Apparenté* Cité par cet article Pas pertinent

   Potential functionals: dual to density functionals and solution to the v-representability problem.

   Wei-Tao Yang, P. Ayers, Qin Wu · 2004 · Physical Review Letters · cité 94 fois · Pas encore résumé
5. Apparenté Pas pertinent

   Finite-Size Scaling of Charge Carrier Mobility in Disordered Organic Semiconductors

   Pascal Kordt, Thomas Speck, Denis Andrienko · 2015 · Phys. Rev. B 94, 014208 (2016) · cité 18 fois · Pas encore résumé

   Résumé scientifique

   Simulations of charge transport in amorphous semiconductors are often performed in microscopically sized systems. As a result, charge carrier mobilities become system-size dependent. We propose a simple method for extrapolating a macroscopic, nondispersive mobility from the system-size dependence of a microscopic one. The method is validated against a temperature-based extrapolation [Phys. Rev. B 82, 193202 (2010)]. In addition, we provide an analytic estimate of system sizes required to perform nondispersive charge transport simulations in systems with finite charge carrier density, derived from a truncated Gaussian distribution. This estimate is not limited to lattice models or specific ra…

6. Apparenté Pas pertinent

   A short derivation of Feynman formula

   Alejandro Rivero · 1998 · Quantum Physics · preprint, non relu par les pairs · cité 6 fois · Pas encore résumé

   Résumé scientifique

   The complex exponential weighting of Feynman formalism is seen to happen at the classical level. (Finiteness of) Feynman path integral formula is suspected then to appear as a consistency condition for the existence of certain Dirac measures over functional spaces.

7. Apparenté Pas pertinent

   Orbital currents and charge density waves in a generalized Hubbard ladder

   J. O. Fjaerestad, J. B. Marston, U. Schollwoeck · 2004 · Ann. Phys. (N.Y.) 321, 894 (2006) · cité 7 fois · Pas encore résumé

   Résumé scientifique

   We study a generalized Hubbard model on the two-leg ladder at zero temperature, focusing on a parameter region with staggered flux (SF)/d-density wave (DDW) order. To guide our numerical calculations, we first investigate the location of a SF/DDW phase in the phase diagram of the half-filled weakly interacting ladder using a perturbative renormalization group (RG) and bosonization approach. For hole doping delta away from half-filling, finite-size density-matrix renormalization-group (DMRG) calculations are used to study ladders with up to 200 rungs for intermediate-strength interactions. In the doped SF/DDW phase, the staggered rung current and the rung electron density both show periodic s…

8. Apparenté Cité par cet article Pas pertinent

   Condition on the Kohn-Sham kinetic energy and modern parametrization of the Thomas-Fermi density.

   Donghyung Lee, L. Constantin, J. Perdew et al. · 2008 · Journal of Chemical Physics · cité 68 fois · Pas encore résumé

   Résumé scientifique

   We study the asymptotic expansion of the neutral-atom energy as the atomic number Z-->infinity, presenting a new method to extract the coefficients from oscillating numerical data. Recovery of the correct expansion yields a condition on the Kohn-Sham kinetic energy that is important for the accuracy of approximate kinetic energy functionals for atoms, molecules, and solids. For example, this determines the small gradient limit of any generalized gradient approximation and conflicts somewhat with the standard gradient expansion. Tests are performed on atoms, molecules, and jellium clusters using densities constructed from Kohn-Sham orbitals. We also give a modern, highly accurate parametrizat…

Les travaux antérieurs sur lesquels il s’appuie

1. Apparenté* Pas pertinent

   Density-functional exchange correlation through coordinate scaling in adiabatic connection and correlation hole.

   M. Levy · 1991 · Physical Review A. Atomic, Molecular, and Optical Physics · cité 223 fois · Pas encore résumé
2. Apparenté Pas pertinent

   Adiabatic connection from accurate wave-function calculations

   Derek Frydel, William H. Terilla, K. Burke · 1999 · Journal of Chemical Physics · cité 46 fois · Pas encore résumé

   Résumé scientifique

   An extremely easy method for accurately calculating the adiabatic connection of density functional theory is presented, and its accuracy tested on both Hooke’s atom and the He atom. The method is easy because calculations are needed only for different values of parameters in the external potential, which can be achieved with almost any electronic structure code. Application of the method to accurate calculations on small systems should lead to benchmark adiabatic connection curves.

3. Apparenté* Pas pertinent

   Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v-representability problem.

   M. Levy · 1979 · Proceedings of the National Academy of Sciences of the United States of America · cité 1 707 fois · Pas encore résumé
4. Apparenté* Pas pertinent

   Sixth-order term of the gradient expansion of the kinetic-energy density functional

   D. R. Murphy · 1981 · Physical Review A · cité 115 fois · Pas encore résumé
5. Apparenté* Pas pertinent

   Accurate exchange-correlation potentials and total-energy components for the helium isoelectronic series.

   C. Umrigar, X. Gonze · 1994 · Physical Review A. Atomic, Molecular, and Optical Physics · cité 285 fois · Pas encore résumé