The convergence of full configuration interaction quantum Monte Carlo (FCIQMC) is accelerated using a quasi-Newton propagation (QN) which can also be applied to coupled cluster Monte Carlo (CCMC). The computational scaling of this optimized propagation is [Formula: see text], keeping the additional computational cost to a bare minimum. Its effects are investigated deterministically and stochastically on a model system, the uniform electron gas, with Hilbert space size up to 1040, and shown to accelerate convergence of the instantaneous projected energy by over an order of magnitude in the FCIQMC test case. Its capabilities are then demonstrated with FCIQMC on an archetypical quantum chemistry problem, the chromium dimer, in an all-electron basis set with Hilbert space size of about 1022 yielding highly accurate FCI energies.

中文翻译：

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在Fock空间量子蒙特卡罗方法中加速收敛。

全配置相互作用量子蒙特卡罗（FCIQMC）的收敛使用准牛顿传播（QN）加速，该方法也可以应用于耦合簇蒙特卡洛（CCMC）。这种优化传播的计算比例为[公式：参见文字]，将额外的计算成本保持在最低水平。在Hilbert空间大小最大为1040的模型系统均匀电子气中确定性地和随机地研究了其影响，并在FCIQMC测试案例中证明了其将瞬时投影能量的收敛速度提高了一个数量级。然后用FCIQMC在原型电子量子化学问题铬二聚体上证明了它的功能，在全电子基础上，希尔伯特空间大小约为1022，产生了高精度的FCI能量。