论文标题
NECI：N-电子配置相互作用，重点是最新的随机方法
NECI: N-Electron Configuration Interaction with emphasis on state-of-the-art stochastic methods
论文作者
论文摘要
我们提出了NECI，这是完整配置相互作用量子蒙特卡洛算法的最新实现，这是一种基于汉密尔顿基质的随机应用的方法，用于波函数的稀疏采样。该程序利用非常强大的并行化，并有效地缩放到24000多个CPU内核。在本文中，我们描述了NECI的核心功能和最近的发展。这包括计算地面和激发状态能量的功能，通过一体和两体降低密度矩阵的性能，以及频谱和Green的功能，用于从头开始和模型系统。 NECI内提供了裸露FCIQMC算法的许多增强功能，从而可以使用算法的部分确定性表述，以自旋适应的基础或支持超相关的汉密尔顿人。 NECI支持积分的FCIDUMP文件格式，为众多量子化学程序提供方便的接口，并根据GPL-3.0许可。
We present NECI, a state-of-the-art implementation of the Full Configuration Interaction Quantum Monte Carlo 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 24000 CPU cores. In this paper, we describe the core functionalities of NECI and 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 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.
