PyBEST: Improved functionality and enhanced performance

被引：16

作者：

Boguslawski, Katharina ^{[1
]}

Brzek, Filip ^{[1
]}

Chakraborty, Rahul ^{[1
]}

Cieslak, Kacper ^{[2
]}

Jahani, Seyedehdelaram ^{[1
]}

Leszczyk, Aleksandra ^{[1
]}

Nowak, Artur ^{[1
]}

Sujkowski, Emil ^{[2
]}

Swierczynski, Julian ^{[2
]}

Ahmadkhani, Somayeh ^{[1
]}

Kedziera, Dariusz ^{[3
]}

Kriebel, Maximilian H. ^{[1
]}

Zuchowski, Piotr Szymon ^{[1
]}

Tecmer, Pawel ^{[1
]}

机构：

[1] Nicolaus Copernicus Univ Torun, Inst Phys, Fac Phys Astron & Informat, Grudziadzka 5, PL-87100 Torun, Poland

[2] Nicolaus Copernicus Univ Torun, Inst Engn & Technol, Fac Phys, Astron, Grudziadzka 5, PL-87100 Torun, Poland

[3] Nicholas Copernicus Univ Torun, Fac Chem, Gagarina 7, PL-87100 Torun, Poland

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2024年 / 297卷

关键词：

PyBEST; Coupled cluster theory; pCCD; !text type='Python']Python[!/text; CuPy; GPU; WFT-in-DFT; IP/DIP-EOM;

D O I：

10.1016/j.cpc.2023.109049

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

We present a methodological update to the Pythonic Black-box Electronic Structure Tool (PYBEST), a fully-fledged modern electronic structure software package. Among other things, these include the extensions to pair Coupled Cluster Doubles (pCCD) open-shell electronic structures via the ionization potential and double ionization potential equation of motion formalism (IP-EOM-pCCD and DIP-EOM-pCCD), tailored Coupled Cluster methods, EOM extensions on top of the linearized Coupled Cluster correction on top of pCCD, the configuration interaction correction on top of pCCD, and the static pCCD-in-DFT embedding. Furthermore, we have increased the performance of PYBEST by optimizing its underlying tensor contraction engine and providing GPU support via the CuPy library.

引用

页数：4

共 31 条

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