96 citations · 534 across the 16 of their papers we have counts for
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ELSI -- An Open Infrastructure for Electronic Structure Solvers
Victor Wen-zhe Yu, Carmen Campos, William Dawson +16
Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal bas…
Direct Minimization for Ensemble Electronic Structure Calculations
K. Baarman, V. Havu, T. Eirola
We consider a direct optimization approach for ensemble density functional theory electronic structure calculations. The update operator for the electronic orbitals takes the struc…
Direct minimization of electronic structure calculations with Householder reflections
K. Baarman, T. Eirola, V. Havu
We consider a minimization scheme based on the Householder transport operator for the Grassman manifold, where a point on the manifold is represented by a m x n matrix with orthono…
First principles electron transport: finite-element implementation for nanostructures
Paula Havu, Ville Havu, Martti J. Puska +3
We have modeled transport properties of nanostructures using the Green's function method within the framework of the density-functional theory. The scheme is computationally demand…