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By using Poissons summation formula, we calculate periodic integrals over Gaussian basis functions by partitioning the lattice summations between the real and reciprocal space, where both sums converge exponentially fast with a large exponent. We demonstrate that the summation can be performed efficiently to calculate 2-center Gaussian integrals over various kernels including overlap, kinetic, and Coulomb. The summation in real space is performed using an efficient flavor of the McMurchie-Davidson Recurrence Relation (MDRR). The expressions for performing summation in the reciprocal space are also derived and implemented. The algorithm for reciprocal space summation allows us to reuse several terms and leads to significant improvement in efficiency when highly contracted basis functions with large exponents are used. We find that the resulting algorithm is only between a factor of 5 to 15 slower than that for molecular integrals, indicating the very small number of terms needed in both the real and reciprocal space summations. An outline of the algorithm for calculating 3-center Coulomb integrals is also provided.
We present a simple, robust and black-box approach to the implementation and use of local, periodic, atom-centered Gaussian basis functions within a plane wave code, in a computationally efficient manner. The procedure outlined is based on the repres
We present an efficient ab initio dynamical mean-field theory (DMFT) implementation for quantitative simulations in solids. Our DMFT scheme employs ab initio Hamiltonians defined for impurities comprising the full unit cell or a supercell of atoms an
In order to simulate open quantum systems, many approaches (such as Hamiltonian-based solvers in dynamical mean-field theory) aim for a reproduction of a desired environment spectral density in terms of a discrete set of bath states, mimicking the op
Evaluation of basic integrals over Gaussian functions, traditionally utilized for electronic structure computations on molecules and solids, is discussed in a pedagogical form.
Any physiochemical variable (Ym) is always determined from certain measured variables {Xi}. The uncertainties {ui} of measuring {Xi} are generally a priori ensured as acceptable. However, there is no general method for assessing uncertainty (em) in t