Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets

Autor: Eberhard Engel, Lucas Visscher, Susi Lehtola

Publikováno v: Journal of Chemical Physics, 152(14):144105, 1-11. American Institute of Physics Publising LLC
Lehtola, S, Visscher, L & Engel, E 2020, ' Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets ', Journal of Chemical Physics, vol. 152, no. 14, 144105, pp. 1-11 . https://doi.org/10.1063/5.0004046

The superposition of atomic potentials (SAP) approach has recently been shown to be a simple and efficient way to initialize electronic structure calculations [S. Lehtola, J. Chem. Theory Comput. 15, 1593 (2019)]. Here, we study the differences betwe

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Exact exchange plane-wave-pseudopotential calculations for slabs: Extending the width of the vacuum

Autor: Eberhard Engel

Publikováno v: Physical Review B. 97

Density functional calculations with the exact exchange (EXX) could potentially lead to an improved description of the electronic structure of surfaces and slabs. As soon as EXX is utilized, plane-wave pseudopotential (PWPP) calculations for slabs su

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https://doi.org/10.1103/physrevb.97.155112

Time-dependent spin-density-functional-theory description of He+ -He collisions

Autor: Matthew Baxter, Tom Kirchner, Eberhard Engel

Publikováno v: Physical Review A. 96

Theoretical total cross-section results for all ionization and capture processes in the ${\mathrm{He}}^{+}$-He collision system are presented in the approximate impact energy range of 10--1000 keV/amu. Calculations were performed within the framework

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https://doi.org/10.1103/physreva.96.032708

Orbital-dependent Representation of Correlation Energy Functional

Autor: Eberhard Engel, Hong Jiang

Publikováno v: Zeitschrift für Physikalische Chemie. 224:455-466

Exchange-correlation energy functionals depending on the Kohn-Sham orbitals and eigenvalues resolve some of the well-known deficiencies of the local density and generalized gradient approximations. Such functionals can be derived in first-principles

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https://doi.org/10.1524/zpch.2010.6117

Exchange-correlation and QED effects from a density functional based level shift approach

Autor: Eberhard Engel, U. Lechner

Publikováno v: Chemical Physics. 311:209-226

Perturbation theory based on the auxiliary noninteracting Kohn–Sham Hamiltonian allows a systematic study of the exchange-correlation (xc) energy functional of nonrelativistic density functional theory. In particular, it serves as the starting poin

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https://doi.org/10.1016/j.chemphys.2004.10.013