688 citations · 7.1k across the 80 of their papers we have counts for
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Machine Learning-Aided First-Principles Calculations of Redox Potentials
Ryosuke Jinnouchi, Ferenc Karsai, Georg Kresse
Redox potentials of electron transfer reactions are of fundamental importance for the performance and description of electrochemical devices. Despite decades of research, accurate…
Phaseless auxiliary field quantum Monte Carlo with projector-augmented wave method for solids
Amir Taheridehkordi, Martin Schlipf, Zoran Sukurma +3
We implement the phaseless auxiliary field quantum Monte Carlo method using the plane-wave based projector augmented wave method and explore the accuracy and the feasibility of app…
Benchmark Phaseless Auxiliary-Field Quantum Monte Carlo Method for Small Molecules
Z. Sukurma, M. Schlipf, M. Humer +2
We report a scalable Fortran implementation of the phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) and demonstrate its excellent performance and beneficial scaling with re…
Approaching the basis-set limit of the dRPA correlation energy with explicitly correlated and Projector Augmented-wave methods
Moritz Humer, Michael E. Harding, Martin Schlipf +4
The direct random-phase approximation (dRPA) is used to calculate and compare atomization energies for the HEAT set and 10 selected molecules of the G2-1 set using both plane waves…
Local embedding of Coupled Cluster theory into the Random Phase Approximation using plane-waves
Tobias Schäfer, Florian Libisch, Georg Kresse +1
We present an embedding approach to treat local electron correlation effects in periodic environments. In a single, consistent framework, our plane-wave based scheme embeds a local…
New insights into the 1D carbon chain through the RPA
Benjamin Ramberger, Georg Kresse
We investigated the electronic and structural properties of the infinite linear carbon chain (carbyne) using density functional theory (DFT) and the random phase approximation (RPA…
RPA natural orbitals and their application to post-Hartree-Fock electronic structure methods
Benjamin Ramberger, Zoran Sukurma, Tobias Schäfer +1
We present a method to approximate post-Hartree-Fock correlation energies by using approximate natural orbitals obtained by the random phase approximation (RPA). We demonstrate the…
Ab initio phase diagram of PbSe crystals calculated with the Random Phase Approximation
Tobias Schäfer, Zhaochuan Fan, Michael Grünwald +1
Understanding the phase behavior of semiconductor materials is important for applications in solid state physics and nanoscience. Accurate experimental data is often difficult to o…
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…
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…
Quartic scaling MP2 for solids: A highly parallelized algorithm in the plane wave basis
Tobias Schäfer, Benjamin Ramberger, Georg Kresse
We present a low-complexity algorithm to calculate the correlation energy of periodic systems in second-order Møller-Plesset perturbation theory (MP2). In contrast to previous appr…
Analytic Interatomic Forces in the Random Phase Approximation
Benjamin Ramberger, Tobias Schäfer, Georg Kresse
We discuss that in the random phase approximation (RPA) the first derivative of the energy with respect to the Green's function is the self-energy in the GW approximation. This rel…
The random phase approximation applied to ice
Markus Macher, Jiří Klimeš, Cesare Franchini +1
Standard density functionals without van der Waals interactions yield an unsatisfactory description of ice phases, specifically, high density phases occurring under pressure are to…