SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory

2016 ◽  
Vol 144 (9) ◽  
pp. 094111 ◽  
Author(s):  
Yang Guo ◽  
Kantharuban Sivalingam ◽  
Edward F. Valeev ◽  
Frank Neese
Keyword(s):  
Perturbation Theory ◽  
Electronic Structure ◽  
Linear Scaling ◽  
Natural Orbital ◽  
Electronic Structure Methods

scholarly journals Assessment of DFT Approaches in Noble Gas Clathrate-like Clusters: Stability and Thermodynamics

2021 ◽  
Author(s):  
Raquel Yanes-Rodríguez ◽  
Rita Prosmiti
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Noble Gas ◽  
Natural Orbital ◽  
Electronic Structure Methods ◽  
Local Pair

We have assessed the performance and accuracy of different wavefunction-based electronic structure methods, such as DFMP2 and domain-based local pair-natural orbital (DLPNO-CCSD(T)), as well as a variety of density functional...

An Automatic Differentiation and Diagrammatic Notation Approach for Developing Analytical Gradients of Tensor Hyper-Contracted Electronic Structure Methods

2020 ◽  
Author(s):  
Chenchen Song ◽  
Todd J. Martínez ◽  
Jeffrey B. Neaton
Keyword(s):  
Perturbation Theory ◽  
Electronic Structure ◽  
Automatic Differentiation ◽  
Nonadiabatic Coupling ◽  
New Approach ◽  
Future Developments ◽  
Memory Footprint ◽  
Electronic Structure Methods ◽  
Tensor Contraction ◽  
Analytical Gradients

We show how the combination of automatic differentiation (AD) and diagrammatic notation can facilitate the development of analytical nuclear derivatives for tensor hyper-contraction based (THC) electronic structure methods. The automatically-derived gradients are guaranteed to have the same scaling in terms of both operation count and memory footprint as the underlying energy calculations, and the computation of a gradient is roughly three times as costly as the underlying energy. The new AD/diagrammatic approach enables the first cubic scaling implementation of nuclear derivatives for THC tensors fitted in molecular orbital basis (MO-THC). Furthermore, application of this new approach to THC-MP2 analytical gradients leads to an implementation which is at least four times faster than the previously reported, manually-derived implementation. Finally, we apply the new approach to the 14 tensor contraction patterns appearing in the supporting subspace formulation of multireference perturbation theory, laying the foundation for future developments of analytical nuclear gradients and nonadiabatic coupling vectors for multi-state CASPT2. <br>

An Automatic Differentiation and Diagrammatic Notation Approach for Developing Analytical Gradients of Tensor Hyper-Contracted Electronic Structure Methods

2020 ◽  
Author(s):  
Chenchen Song ◽  
Todd J. Martínez ◽  
Jeffrey B. Neaton
Keyword(s):  
Perturbation Theory ◽  
Electronic Structure ◽  
Automatic Differentiation ◽  
Nonadiabatic Coupling ◽  
New Approach ◽  
Future Developments ◽  
Memory Footprint ◽  
Electronic Structure Methods ◽  
Tensor Contraction ◽  
Analytical Gradients

We show how the combination of automatic differentiation (AD) and diagrammatic notation can facilitate the development of analytical nuclear derivatives for tensor hyper-contraction based (THC) electronic structure methods. The automatically-derived gradients are guaranteed to have the same scaling in terms of both operation count and memory footprint as the underlying energy calculations, and the computation of a gradient is roughly three times as costly as the underlying energy. The new AD/diagrammatic approach enables the first cubic scaling implementation of nuclear derivatives for THC tensors fitted in molecular orbital basis (MO-THC). Furthermore, application of this new approach to THC-MP2 analytical gradients leads to an implementation which is at least four times faster than the previously reported, manually-derived implementation. Finally, we apply the new approach to the 14 tensor contraction patterns appearing in the supporting subspace formulation of multireference perturbation theory, laying the foundation for future developments of analytical nuclear gradients and nonadiabatic coupling vectors for multi-state CASPT2. <br>

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