591 citations · 7k across the 113 of their papers we have counts for
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Ab initio investigation of the crystallization mechanism of cadmium selenide
Linshuang Zhang, Manyi Yang, Shiwei Zhang +1
Cadmium selenide (CdSe) is an inorganic semiconductor with unique optical and electronic properties that made it useful in various applications, including solar cells, light-emitti…
Computation of forces and stresses in solids: Towards accurate structural optimization with auxiliary-field quantum Monte Carlo
Siyuan Chen, Shiwei Zhang
The accurate computation of forces and other energy derivatives has been a long-standing challenge for quantum Monte Carlo methods. A number of technical obstacles contribute to th…
A structural optimization algorithm with stochastic forces and stresses
Siyuan Chen, Shiwei Zhang
We propose an algorithm for optimizations in which the gradients contain stochastic noise. This arises, for example, in structural optimizations when computations of forces and str…
Ab initio electronic density in solids by many-body plane-wave auxiliary-field quantum Monte Carlo calculations
Siyuan Chen, Mario Motta, Fengjie Ma +1
We present accurate many-body results of the electronic densities in several solid materials, including Si, NaCl, and Cu. These results are obtained using the ab initio auxiliary-f…
Direct comparison of many-body methods for realistic electronic Hamiltonians
Kiel T. Williams, Yuan Yao, Jia Li +22
A large collaboration carefully benchmarks 20 first principles many-body electronic structure methods on a test set of 7 transition metal atoms, and their ions and monoxides. Good…
Auxiliary-field quantum Monte Carlo calculations with multiple-projector pseudopotentials
Fengjie Ma, Shiwei Zhang, Henry Krakauer
We have implemented recently developed multiple-projector pseudopotentials into the planewave based auxiliary-field quantum Monte Carlo (pw-AFQMC) method. Multiple-projector pseudo…