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Physical review. B, Condensed matter is a peer-reviewed journal published by American Physical Society, covering Physics of Superconductivity and Magnetism, Quantum and electron transport phenomena, Advanced Chemical Physics Studies.
| Publisher | American Physical Society |
|---|---|
| Reference style | Numbered (APS) Numbered — [1], [2] in the text [1] A. Smith, B. Jones, and C. Lee, Physical review. B, Condensed matter 12, 45 (2023).
Formats any DOI in Physical review. B, Condensed matter style. No sign-up. |
| Publishes research in | Physics of Superconductivity and Magnetism Quantum and electron transport phenomena Advanced Chemical Physics Studies Theoretical and Computational Physics Advanced Condensed Matter Physics |
| ISSN | 0163-1829 |
| h-index | 601 |
| i10-index | 70,358 |
| Total citations | 5,514,918 |
| Top institutions publishing here | Centre National de la Recherche Scientifique |
| Journal website | journals.aps.org |
| You get | A submission-ready PDF and the editable LaTeX source — ready to submit. |
Citations each year’s papers have accumulated so far — the most recent years are still building up.
We present an efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set. In the first part the application of Pulay's DIIS method (direct inversion in the iterative subspace) to the iterative diagonalization of large matrices will be discussed. Our approach is stable, reliable, and minimizes the…
A correlation-energy formula due to Colle and Salvetti [Theor. Chim. Acta 37, 329 (1975)], in which the correlation energy density is expressed in terms of the electron density and a Laplacian of the second-order Hartree-Fock density matrix, is restated as a formula involving the density and local kinetic-energy density. On insertion of gradient expansions for…
An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way. The method allows high-quality first-principles molecular-dynamics calculations to be performed using the original fictitious Lagrangian approach of Car and Parrinello. Like the LAPW method it can be used to treat first-row…
The formal relationship between ultrasoft (US) Vanderbilt-type pseudopotentials and Bl\"ochl's projector augmented wave (PAW) method is derived. It is shown that the total energy functional for US pseudopotentials can be obtained by linearization of two terms in a slightly modified PAW total energy functional. The Hamilton operator, the forces, and the stress tensor are derived…
We present ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local-density approximation at each molecular-dynamics step. This is possible using conjugate-gradient techniques for energy minimization, and predicting the wave functions for new ionic positions using subspace alignment. This approach avoids the instabilities…
