Mark Dornbach, Hans-Joachim Werner. Molecular Physics , , Calvin, Edward F. International Journal of Quantum Chemistry , 12 , e Peter Pinski, Frank Neese. The Journal of Chemical Physics , 16 , A domain-based local pair natural orbital implementation of the equation of motion coupled cluster method for electron attached states. Fully optimized implementation of the cluster-in-molecule local correlation approach for electron correlation calculations of large systems. Journal of Computational Chemistry , 40 10 , Perturbative triples correction to domain-based local pair natural orbital variants of Mukherjee's state specific coupled cluster method.
Physical Chemistry Chemical Physics , 21 9 , Reduced-scaling coupled cluster response theory: Challenges and opportunities. Physical Chemistry Chemical Physics , 20 46 , Qianli Ma, Hans-Joachim Werner. Explicitly correlated local coupled-cluster methods using pair natural orbitals. Subodh S. Khire, Libero J. Bartolotti, Shridhar R. Harmonizing accuracy and efficiency: A pragmatic approach to fragmentation of large molecules. The Journal of Chemical Physics , 6 , Mario Piris. Masaaki Saitow, Frank Neese. Accurate spin-densities based on the domain-based local pair-natural orbital coupled-cluster theory.
The Journal of Chemical Physics , 3 , Periodic and fragment models based on the local correlation approach. A near-linear scaling equation of motion coupled cluster method for ionized states. The Journal of Chemical Physics , 24 , The divide-expand-consolidate coupled cluster scheme. Nagy, Mih? The Journal of Chemical Physics , 21 , Pablo Baudin, Kasper Kristensen. Correlated natural transition orbital framework for low-scaling excitation energy calculations CorNFLEx. Valeev, Frank Neese.
A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory. CC2 oscillator strengths within the local framework for calculating excitation energies LoFEx. The Journal of Chemical Physics , 14 , Computer Physics Communications , , Perspective: Explicitly correlated electronic structure theory for complex systems. The Journal of Chemical Physics , 8 , Marius S.
Molecular Physics , 3 , The Journal of Chemical Physics , 23 , Hans-Joachim Werner. Communication: Multipole approximations of distant pair energies in local correlation methods with pair natural orbitals. The Journal of Chemical Physics , 20 , Haoyu S. Yu, Shaohong L. Li, Donald G. Perspective: Kohn-Sham density functional theory descending a staircase. The Journal of Chemical Physics , 13 , The Journal of Chemical Physics , 12 , David P. Explicitly correlated coupled-cluster theory with Brueckner orbitals.
The Journal of Chemical Physics , 7 , Daniel Kats. Speeding up local correlation methods: System-inherent domains. The Journal of Chemical Physics , 1 , Chenchen Song, Todd J. GPU-based tensor construction and exploiting sparsity. The Journal of Chemical Physics , 17 , Cluster-in-molecule local correlation method for post-Hartree—Fock calculations of large systems. Molecular Physics , 9 , Exploring the relationship between vibrational mode locality and coupling using constrained optimization. SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods.
Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory. The Journal of Chemical Physics , 9 , A hierarchy of local coupled cluster singles and doubles response methods for ionization potentials. Periodic local MP2 method employing orbital specific virtuals. The Journal of Chemical Physics , 10 , Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitals.
Paul M. See if you have enough points for this item. Sign in. In order to meet the needs of a broad community of chemists and physicists, the book focuses on recent advances that extended the scope of possible exploitations of the theory. The first chapter provides an overview of the present state of the linear-scaling methodologies and their applications, outlining hot topics in this field, and pointing to expected developments in the near future. This general introduction is then followed by several review chapters written by experts who substantially contributed to recent developments in this field.
The purpose of this book is to review, in a systematic manner, recent developments in linear-scaling methods and their applications in computational chemistry and physics.
Great emphasis is put on the theoretical aspects of linear-scaling methods. This book serves as a handbook for theoreticians, who are involved in the development of new efficient computational methods as well as for scientists, who are using the tools of computational chemistry and physics in their research.
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