Global Optimization of Atomic Cluster Structures Using Parallel Genetic Algorithms

2005 ◽  
Vol 894 ◽  
Author(s):  
Ofelia Oña ◽  
Victor E. Bazterra ◽  
María C. Caputo ◽  
Marta B. Ferraro ◽  
Julio Facelli
Keyword(s):  
Global Optimization ◽  
Density Functional ◽  
Atomic Clusters ◽  
Medium Size ◽  
Atomic Cluster ◽  
Approximate Methods ◽  
Functional Theory ◽  
Parallel Genetic Algorithms ◽  
Applied Technology ◽  
Optimization Schemes

AbstractThe study of the structure and physical properties of atomic clusters is an extremely active area of research due to their importance, both in fundamental science and in applied technology. For medium size atomic clusters most of the structures reported today have been obtained by local optimizations of plausible structures using DFT (Density Functional Theory) methods and/or by global optimizations in which much more approximate methods are used to calculate the cluster’s energetics. Our previous work shows that these approaches can not be reliably used to study atomic cluster structures and that approaches based on global optimization schemes are needed. In this paper, we report the implementation and application of a parallel Genetic Algorithm (GA) to predict the structure of medium size atomic clusters.

Density functional theory studies of boron clusters with exotic properties in bonding, aromaticity and reactivity

2021 ◽  
Author(s):  
Dongbo Zhao ◽  
Xin He ◽  
Meng Li ◽  
Bin Wang ◽  
Chunna Guo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Atomic Clusters ◽  
Functional Theory ◽  
Boron Clusters ◽  
Size And Structure

Atomic clusters are unique in many perspectives because of their size and structure features and are continuously being applied for different purposes.

Density functional theory calculations of lithium alloying with Ge10H16 atomic cluster

2016 ◽  
Vol 27 (3) ◽  
pp. 437-440 ◽  
Author(s):  
Hang Li ◽  
Xiao-Qing Zhong ◽  
Yong-Lie Sun ◽  
Cheng-Yuan Huang ◽  
Qi-Hui Wu
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Atomic Cluster ◽  
Functional Theory

scholarly journals Revisiting The Trapping of Noble Gases (He – Kr) By The Triatomic H3+ and Li3+ Species: A Density Functional Reactivity Theory Study

2021 ◽  
Author(s):  
Xin He ◽  
Chunna Guo ◽  
Meng Li ◽  
Shujing Zhong ◽  
Xinjie Wan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Noble Gases ◽  
Noble Gas ◽  
Atomic Clusters ◽  
Theoretic Approach ◽  
Conceptual Density Functional Theory ◽  
Functional Theory ◽  
Molecular Stability ◽  
Information Theoretic Approach

Abstract Small atomic clusters with exotic stability, bonding, aromaticity and reactivity properties can be made use of for various purposes. In this work, we revisit the trapping of noble gas atoms (He – Kr) by the triatomic H3+ and Li3+ species by using some analytical tools from density functional theory, conceptual density functional theory, and the information-theoretic approach. Our results showcase that though similar in geometry, H3+ and Li3+ exhibit markedly different behaviour in bonding, aromaticity, and reactivity properties after the addition of noble gas atoms. Moreover, the exchange-correlation interaction and steric effect are key energy components in stablizing the clusters. This study also finds that the origin of the molecular stability of these species is due to the spatial delocalization of the electron density distribution. Our work provides an additional arsenal towards better understanding of small atomic clusters capturing noble gases.

Parallel Implementation of Density Functional Theory Methods in the Quantum Interaction Computational Kernel Program

2020 ◽  
Author(s):  
Madushanka Manathunga ◽  
Yipu Miao ◽  
Dawei Mu ◽  
Andreas Goetz ◽  
Kenneth M. Merz Jr.
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Parallel Implementation ◽  
Grid Point ◽  
Density Functional Theory Calculations ◽  
Medium Size ◽  
Double Precision ◽  
Functional Theory ◽  
Gradient Algorithms ◽  
Computational Kernel

<div> <div> <div> <p>We present the details of a GPU capable exchange correlation (XC) scheme integrated into the open source QUantum Interaction Computational Kernel (QUICK) program. Our implementation features an octree based numerical grid point partitioning scheme, GPU enabled grid pruning and basis/primitive function prescreening and fully GPU capable XC energy and gradient algorithms. Benchmarking against the CPU version demonstrated that the GPU implementation is capable of delivering an impres- sive performance while retaining excellent accuracy. For small to medium size protein/organic molecular systems, the realized speedups in double precision XC energy and gradient computation on a NVIDIA V100 GPU were 60 to 80-fold and 140 to 780- fold respectively as compared to the serial CPU implementation. The acceleration gained in density functional theory calculations from a single V100 GPU significantly exceeds that of a modern CPU with 40 cores running in parallel. </p> </div> </div> </div>

Parallel Implementation of Density Functional Theory Methods in the Quantum Interaction Computational Kernel Program

2020 ◽  
Author(s):  
Madushanka Manathunga ◽  
Yipu Miao ◽  
Dawei Mu ◽  
Andreas Goetz ◽  
Kenneth M. Merz Jr.
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Parallel Implementation ◽  
Grid Point ◽  
Density Functional Theory Calculations ◽  
Medium Size ◽  
Double Precision ◽  
Functional Theory ◽  
Gradient Algorithms ◽  
Computational Kernel

<div> <div> <div> <p>We present the details of a GPU capable exchange correlation (XC) scheme integrated into the open source QUantum Interaction Computational Kernel (QUICK) program. Our implementation features an octree based numerical grid point partitioning scheme, GPU enabled grid pruning and basis/primitive function prescreening and fully GPU capable XC energy and gradient algorithms. Benchmarking against the CPU version demonstrated that the GPU implementation is capable of delivering an impres- sive performance while retaining excellent accuracy. For small to medium size protein/organic molecular systems, the realized speedups in double precision XC energy and gradient computation on a NVIDIA V100 GPU were 60 to 80-fold and 140 to 780- fold respectively as compared to the serial CPU implementation. The acceleration gained in density functional theory calculations from a single V100 GPU significantly exceeds that of a modern CPU with 40 cores running in parallel. </p> </div> </div> </div>

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