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تسجيل مستخدم جديدExact exchange matrix of periodic Hartree-Fock theory for all-electron simulations
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Qiming Sun
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This work presents an algorithm to evaluate Coulomb and exchange matrices in Fock operator using range separation techniques at various aspects. This algorithm is particularly favorable for the scenario of (1) all-electron calculations or (2) computing exchange matrix for a large number of $mathbf{k}$-point samples. An all electron Hartree-Fock calculation with 110k basis functions is demonstrated in this work.
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