64 citations · 293 across the 10 of their papers we have counts for
10 papers
Ground-States for Metals from Converged Coupled Cluster Calculations
Tobias Schäfer
Many-electron correlation methods offer a systematic approach to predicting material properties with high precision. However, practically attaining accurate ground-state properties…
Understanding Discrepancies of Wavefunction Theories for Large Molecules
Tobias Schäfer, Andreas Irmler, Alejandro Gallo +1
Quantum mechanical many-electron calculations can predict properties of atoms, molecules and even complex materials. The employed computational methods play a quintessential role i…
Sampling the reciprocal Coulomb potential in finite and anisotropic cells
Tobias Schäfer, William Z. Van Benschoten, James J. Shepherd +1
We present a robust strategy to numerically sample the Coulomb potential in reciprocal space for periodic Born-von Karman cells of general shape. Our approach tackles two common is…
Averting the infrared catastrophe in the gold standard of quantum chemistry
Nikolaos Masios, Andreas Irmler, Tobias Schäfer +1
Coupled-cluster theories can be used to compute ab initio electronic correlation energies of real materials with systematically improvable accuracy. However, the widely-used couple…
Cerium Oxides without : The Role of Many-Electron Correlation
Tobias Schäfer, Nathan Daelman, Núria López
Electron transfer with changing occupation in the 4f subshell poses a considerable challenge for quantitative predictions in quantum chemistry. Using the example of cerium oxide, w…
Surface science using coupled cluster theory via local Wannier functions and in-RPA-embedding: the case of water on graphitic carbon nitride
Tobias Schäfer, Alejandro Gallo, Andreas Irmler +2
A first-principles study of the adsorption of a single water molecule on a layer of graphitic carbon nitride employing an embedding approach is presented. The embedding approach in…
Effective Hamiltonians for the study of real metals using quantum chemical theories
Tina N. Mihm, Tobias Schäfer, Sai Kumar Ramadugu +2
Computationally efficient and accurate quantum mechanical approximations to solve the many-electron Schrödinger equation are at the heart of computational materials science. In tha…
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…
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…