688 citations · 7.1k across the 80 of their papers we have counts for
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Laplace transformed MP2 for three dimensional periodic materials using stochastic orbitals in the plane wave basis and correlated sampling
Tobias Schäfer, Benjamin Ramberger, Georg Kresse
We present an implementation and analysis of a stochastic high performance algorithm to calculate the correlation energy of three dimensional periodic systems in second-order Mølle…
Converged GW quasiparticle energies for transition metal oxide perovskites
Zeynep Ergonenc, Bongjae Kim, Peitao Liu +2
The ab initio calculation of quasiparticle (QP) energies is a technically and computationally challenging problem. In condensed matter physics the most widely used approach to dete…
Adsorption energies of benzene on close packed transition metal surfaces using the random phase approximation
J. A. Garrido Torres, B. Ramberger, H. Früchtl +2
The adsorption energy of benzene on various metal substrates is predicted using the random phase approximation (RPA) for the correlation energy. Agreement with available experiment…
Assessing density functionals using many body theory for hybrid perovskites
Menno Bokdam, Jonathan Lahnsteiner, Benjamin Ramberger +2
Which density functional is the "best" for structure simulations of a particular material? A concise, first principles, approach to answer this question is presented. The random ph…
vertex corrected calculations for molecular systems
Emanuele Maggio, Georg Kresse
Hedin's scheme is solved with the inclusion of the vertex function () for a set of small molecules. The computational scheme allows for the consistent inclusion of the vertex…
Properties of the water to boron nitride interaction: from zero to two dimensions with benchmark accuracy
Yasmine S. Al-Hamdani, Mariana Rossi, Dario Alfè +8
Molecular adsorption on surfaces plays an important part in catalysis, corrosion, desalination, and various other processes that are relevant to industry and in nature. As a comple…
Merging GW with DMFT and non-local correlations beyond
J. M. Tomczak, P. Liu, A. Toschi +2
We review recent developments in electronic structure calculations that go beyond state-of-the-art methods such as density functional theory (DFT) and dynamical mean field theory (…