most citedNoise Tolerant Force Calculations in Density Functional Theory: A Surface Integral Approach for Wavelet-Based Methods

3 citations

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physics.chem-ph2025

Wavefunction optimization at the complete basis set limit with Multiwavelets and DMRG

Martina Nibbi, Luca Frediani, Evgueni Dinvay +1

The density matrix renormalization group (DMRG) is a powerful numerical technique to solve strongly correlated quantum systems: it deals well with systems which are not dominated b…

physics.chem-ph2024★ 3 cited

Noise Tolerant Force Calculations in Density Functional Theory: A Surface Integral Approach for Wavelet-Based Methods

Moritz Gubler, Jonas A. Finkler, Stig Rune Jensen +2

We introduce a method for computing quantum mechanical forces through surface integrals over the stress tensor within the framework of density functional theory. This approach avoi…