NECI: N-Electron Configuration Interaction with an emphasis on state-of-the-art stochastic methods
NECI: N-Electron Configuration Interaction with an emphasis on state-of-the-art stochastic methods
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DOI：
10.1063/5.0005754
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发表时间：
2020-07-21
影响因子：
4.4
通讯作者：
Alavi, Ali
中科院分区：
文献类型：
--
作者：
Guther, Kai;Anderson, Robert J.;Alavi, Ali
我们提出了NECI，一个国家的最先进的实现的全组态相互作用量子蒙特卡罗（FCIQMC）算法，一种方法的基础上随机应用的哈密顿矩阵的稀疏采样的波函数。该程序利用了非常强大的并行化，并有效地扩展到超过24000个中央处理器核心。在本文中，我们描述了NECI的核心功能和它的最新发展。这包括计算基态和激发态能量的能力，通过一个和两个身体约化密度矩阵的属性，以及从头算和模型系统的光谱和绿色函数。裸FCIQMC算法的一些增强功能可在NECI内使用，使我们能够使用部分确定性的算法制定，工作在自旋适应的基础上或支持互相关哈密顿。NECI支持积分的FCIDUMP文件格式，为许多量子化学程序提供了方便的接口，并且它是在GPL-3.0下许可的。
We present NECI, a state-of-the-art implementation of the Full Configuration Interaction Quantum Monte Carlo (FCIQMC) algorithm, a method based on a stochastic application of the Hamiltonian matrix on a sparse sampling of the wave function. The program utilizes a very powerful parallelization and scales efficiently to more than 24 000 central processing unit cores. In this paper, we describe the core functionalities of NECI and its recent developments. This includes the capabilities to calculate ground and excited state energies, properties via the one- and two-body reduced density matrices, as well as spectral and Green's functions for ab initio and model systems. A number of enhancements of the bare FCIQMC algorithm are available within NECI, allowing us to use a partially deterministic formulation of the algorithm, working in a spin-adapted basis or supporting transcorrelated Hamiltonians. NECI supports the FCIDUMP file format for integrals, supplying a convenient interface to numerous quantum chemistry programs, and it is licensed under GPL-3.0.