Loading publications…
The last 5 uploaded publications
Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory
Christoph Riplinger, Peter Pinski, Ute Becker, Edward F. Valeev, Frank Neese (2016). Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory. The Journal of Chemical Physics, 144(2), DOI: 10.1063/1.4939030.
Article174 days agoSparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitals
Peter Pinski, Christoph Riplinger, Edward F. Valeev, Frank Neese (2015). Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitals. The Journal of Chemical Physics, 143(3), DOI: 10.1063/1.4926879.
Article174 days agoSparseMaps—A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals
Fabijan Pavošević, Chong Peng, Peter Pinski, Christoph Riplinger, Frank Neese, Edward F. Valeev (2017). SparseMaps—A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals. The Journal of Chemical Physics, 146(17), DOI: 10.1063/1.4979993.
Article169 days agoSparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals
Fabijan Pavošević, Peter Pinski, Christoph Riplinger, Frank Neese, Edward F. Valeev (2016). SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals. The Journal of Chemical Physics, 144(14), DOI: 10.1063/1.4945444.
Article169 days agoAnalytical gradient for the domain-based local pair natural orbital second order Møller-Plesset perturbation theory method (DLPNO-MP2)
Peter Pinski, Frank Neese (2019). Analytical gradient for the domain-based local pair natural orbital second order Møller-Plesset perturbation theory method (DLPNO-MP2). The Journal of Chemical Physics, 150(16), DOI: 10.1063/1.5086544.
Article169 days ago