Linear scaling computation of the Hartree–Fock exchange matrix

1996 ◽  
Vol 105 (7) ◽  
pp. 2726-2734 ◽  
Author(s):  
Eric Schwegler ◽  
Matt Challacombe
Keyword(s):  
Linear Scaling ◽  
Hartree Fock ◽  
Exchange Matrix

scholarly journals The Ranked-Orbital Approach to Selecting Active Spaces

2021 ◽  
Author(s):  
Daniel King ◽  
Laura Gagliardi
Keyword(s):  
High Throughput ◽  
Large Scale ◽  
Pair Interaction ◽  
Excitation Energies ◽  
Selection Scheme ◽  
Active Space ◽  
Hartree Fock ◽  
The Past ◽  
Exchange Matrix ◽  
Multireference Methods

The past decade has seen a great increase in the application of high-throughput computation to a variety of important problems in chemistry. However, one area which has been resistant to the high-throughput approach is multireference wave function methods, in large part due to the technicalities of setting up these calculations and in particular the not always intuitive challenge of active space selection. As we look towards a future of applying high-throughput computation to all areas of chemistry, it is important to prepare these methods for large-scale automation. Here, we propose a ranked-orbital approach to selecting active spaces with the goal of standardizing multireference methods for high-throughput computation. This method allows for the meaningful comparison of different active space selection schemes and orbital localizations, and we demonstrate the utility of this approach across 1120 multireference calculations for the excitation energies of small molecules. Additionally, we propose our own active space selection scheme that estimates the importance of an orbital for the active space through a pair-interaction framework from orbital energies and features of the Hartree-Fock exchange matrix. We call this new scheme the "Approximate Pair Coefficient" (APC) method and it performs quite well for the test systems presented

Towards black-box linear scaling optimization in Hartree-Fock and Kohn-Sham theories

2006 ◽  
pp. 177-189
Author(s):  
Stinne Høst ◽  
Jeppe Olsen ◽  
Branislav Jansik ◽  
Poul Jørgensen ◽  
Simen Reine ◽  
...  
Keyword(s):  
Black Box ◽  
Linear Scaling ◽  
Hartree Fock

scholarly journals Linear-Scaling Implementation of Multilevel Hartree–Fock Theory

2021 ◽  
Author(s):  
Linda Goletto ◽  
Eirik F. Kjønstad ◽  
Sarai D. Folkestad ◽  
Ida-Marie Høyvik ◽  
Henrik Koch
Keyword(s):  
Linear Scaling ◽  
Hartree Fock

An Efficient Implementation of Semi-numerical Computation of the Hartree-Fock Exchange Matrix on the Intel Phi Processor

2017 ◽  
Author(s):  
fenglai liu ◽  
Jing Kong
Keyword(s):  
Data Processing ◽  
Numerical Computation ◽  
Basis Set ◽  
Single Instruction Multiple Data ◽  
Processing Unit ◽  
Efficient Utilization ◽  
Data Processing Unit ◽  
Hartree Fock ◽  
Multiple Data ◽  
Exchange Matrix

In this work we present an efficient semi-numerical integral implementation specially designed for the Intel Phi processor to calculate the Hartree-Fock exchange matrix and the energy. Compared with the implementation for the CPU platform, to achieve a productive implementation one needs to focus on the efficient utilization of the SIMD(Single instruction, multiple data) processing unit and maximum cache usage in the Phi processor. For evaluating the efficiency of the implementation, we performed benchmark calculations on the buckyball molecules C60, C100, C180 and C240. For the calculations with basis set 6-311G(2df) and cc-pvtz the benchmark test shows 7-12 times of speedup on the Knight Landing Phi processor 7250 in comparison with traditional four-center electron repulsion integral calculation performed on a six-core Xeon E5-1650 CPU.<br>

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