https://www.selleckchem.com/pr....oducts/proxalutamide
We present an algorithm for calculating the local energy of a multi-Slater wave function in orbital space quantum Monte Carlo (QMC). Recent developments in selected configuration interaction methods have led to increased interest in using multi-Slater trial wave functions in various QMC methods. For an ab initio Hamiltonian, our algorithm has a cost scaling of O(n5 + nc), as opposed to the O(n4nc) scaling of existing orbital space algorithms, where n is the system size and nc is the number of configurations in the wave func
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