Data for "Systematic Comparison and Cross-validation of Fixed-Node Diffusion Monte Carlo and Phaseless Auxiliary-Field Quantum Monte Carlo in Solids"
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下载链接：
https://www.materialsdatafacility.org/detail/afqmcdmcsci_v1.1
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资源简介：
Dataset for Paper titled: "Systematic Comparison and Cross-validation of Fixed-Node Diffusion Monte Carlo and Phaseless Auxiliary-Field Quantum Monte Carlo in Solids" containing Input and outputfiles for AFQMC and DMC using the QMCPACK code as well as trial wavefunctions and FCIDUMP Files. Output files for the Selected CI runs are provided in the Quantum Package Format. Pyscf files for Input and output are available allowing to generate the sCI inputs.
提供机构：
Materials Data Facility
创建时间：
2020-09-25
