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SparseMaps—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 agoGeminal-spanning orbitals make explicitly correlated reduced-scaling coupled-cluster methods robust, yet simple
Fabijan Pavošević, Frank Neese, Edward F. Valeev (2014). Geminal-spanning orbitals make explicitly correlated reduced-scaling coupled-cluster methods robust, yet simple. The Journal of Chemical Physics, 141(5), DOI: 10.1063/1.4890002.
Article169 days agoSparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. VI. Linear-scaling explicitly correlated N-electron valence state perturbation theory with pair natural orbital
Yang Guo, Fabijan Pavošević, Kantharuban Sivalingam, Ute Becker, Edward F. Valeev, Frank Neese (2023). SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. VI. Linear-scaling explicitly correlated N-electron valence state perturbation theory with pair natural orbital. The Journal of Chemical Physics, 158(12), DOI: 10.1063/5.0144260.
Article169 days ago