Journal ArticleDOI
Finite-difference-pseudopotential method: Electronic structure calculations without a basis.
TLDR
In this article, a method for performing electronic structure calculations without the explicit use of a basis is presented. But this method requires the use of supercell geometries and no artifacts such as supercells need be introduced for localized systems.Abstract:
We present a method for performing electronic structure calculations without the explicit use of a basis. We combine a finite-difference approach with ab initio pseudopotentials. In contrast to methods which use a plane wave basis, our calculations are performed completely in ``real space.'' No artifacts such as supercell geometries need be introduced for localized systems. Although this approach is easier to implement than one with a plane wave basis, no loss of accuracy occurs. The electronic structure of several diatomic molecules, ${\mathrm{Si}}_{2}$, ${\mathrm{C}}_{2}$, ${\mathrm{O}}_{2}$, and CO, are calculated to illustrate the utility of this method.read more
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Electronic Structure: Basic Theory and Practical Methods
TL;DR: In this paper, the Kohn-Sham ansatz is used to solve the problem of determining the electronic structure of atoms, and the three basic methods for determining electronic structure are presented.
Journal ArticleDOI
Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method
J. Enkovaara,Carsten Rostgaard,Jens Jørgen Mortensen,Jingzhe Chen,Marcin Dulak,Lara Ferrighi,Jeppe Gavnholt,Christian Glinsvad,V. Haikola,Heine Anton Hansen,Henrik H. Kristoffersen,Mikael Kuisma,Ask Hjorth Larsen,Lauri Lehtovaara,Mathias P. Ljungberg,Olga Lopez-Acevedo,Poul Georg Moses,Jussi Ojanen,Thomas Olsen,Vivien Gabriele Petzold,Nichols A. Romero,Jess Stausholm-Møller,Mikkel Strange,Georgios A. Tritsaris,Marco Vanin,Michael Walter,Bjørk Hammer,Hannu Häkkinen,Georg K. H. Madsen,Risto M. Nieminen,Jens K. Nørskov,Martti J. Puska,Tapio T. Rantala,Jakob Schiøtz,Kristian Sommer Thygesen,Karsten Wedel Jacobsen +35 more
TL;DR: This article presents the projector augmented-wave (PAW) method as implemented in the GPAW program package using a uniform real-space grid representation of the electronic wavefunctions and implements the two common formulations of TDDFT, namely the linear-response and the time propagation schemes.
Journal ArticleDOI
Density functional theory for transition metals and transition metal chemistry
TL;DR: In this article, the authors introduce density functional theory and review recent progress in its application to transition metal chemistry, including local, meta, hybrid, hybrid meta, and range-separated functionals, band theory, software, validation tests, and applications to spin states, magnetic exchange coupling, spectra, structure, reactivity, and solids.
Journal ArticleDOI
Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond
TL;DR: In this paper, the authors derived the exchange-correlation potential corresponding to the nonlocal van der Waals density functional and used it for a self-consistent calculation of the ground state properties of a number of van derWaals complexes as well as crystalline silicon.
Journal ArticleDOI
BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures
Jack Deslippe,Jack Deslippe,Georgy Samsonidze,Georgy Samsonidze,David A. Strubbe,David A. Strubbe,Manish Jain,Manish Jain,Marvin L. Cohen,Marvin L. Cohen,Steven G. Louie,Steven G. Louie +11 more
TL;DR: This work constructs and solves the Dysonʼs equation for the quasiparticle energies and wavefunctions within the GW approximation for the electron self-energy and additionally construct and solve the Bethe–Salpeter equations for the correlated electron–hole (exciton) wavefun functions and excitation energies.