.png){kind=icon}
返回
NWChem: Recent and Ongoing Developments
.png){kind=icon}
PRE
AI
DOI：10.1021/acs.jctc.3c00421.png)
.png){kind=icon}
原文求助.png){kind=icon}
分享.png){kind=icon}
收藏
摘要
En 中文
This paper summarizes developments in the NWChem computationalchemistry suite since the last major release (NWChem 7.0.0). Specifically,we focus on functionality, along with input blocks, that is accessiblein the current stable release (NWChem 7.2.0) and in the masterdevelopment branch, interfaces to quantum computing simulators, interfacesto external libraries, the NWChem github repository, and containerizationof NWChem executable images. Some ongoing developments that will beavailable in the near future are also discussed.
Keyword:
DENSITY-FUNCTIONAL THEORY
STATE MOLECULAR-DYNAMICS
BETHE-SALPETER-EQUATION
MOTION COUPLED-CLUSTER
PLANE-WAVE METHOD
PARALLEL IMPLEMENTATION
NONADIABATIC COUPLINGS
MODELING PHOTOPHYSICS
ELECTRONIC-STRUCTURE
EXCITATION-ENERGIES
期刊
IF:
5.5
论文数:
1.1W
被引数:
5.4W
机构
引用论文
.png){kind=icon}
分享收藏Managing the Cayo Santiago rhesus macaque population: The role of density管理Cayo Santiago恒河猴种群: 密度的作用
OAAI
OAAI分享收藏分享收藏
查看更多内容