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") from server "https://wikimedia.org/api/rest_v1/":): i located in the reference cell L = 0 {\displaystyle \mathbf {L} =0} and atom j {\displaystyle j}...

in reference . VDW_RADIUS, VDW_S6, VDW_SR, VDW_D, VDW_ALPHA, VDW_C6AU, VDW_C6, VDW_R0AU, VDW_R0, LVDW_EWALD, IVDW, Tkatchenko-Scheffler method with iterative...

"https://wikimedia.org/api/rest_v1/":): \varepsilon _{\alpha } referring to the reference energy. The pseudo orbitals are expanded in the reciprocal space using...

Bayesian error estimations. Simply put, if the error is above a certain threshold another ab-initio calculation is performed and the reference energy and...

Unfortunately, there are several problems linked with such a straightforward approach. First, the systems with rotational and/or translational degrees of freedom...

THRHIST: History of Bayesian errors used for ML_CTIFOR. A typical evolution of the real errors (column 4 of ERR), Bayesian errors (column 4 of BEEF), and threshold...

If you use this algorithm, please cite reference in your publication in addition to the standard VASP reference. The LTMP2 calculation can simply be performed...

algorithms, please cite the corresponding reference in your publication in addition to the standard VASP reference. Both LTMP2 as well as stochastic LTMP2...

difficult to pseudize in particular in combination with strongly electronegative elements (F) errors can be larger than usual. The present potentials are...

INCAR and KPOINTS ok, starting setup WARNING: small aliasing (wrap around) errors must be expected FFT: planning ... WAVECAR not read entering main loop N...

out with exponentially suppressed errors, the analytical continuation Σ ( z ) {\displaystyle \Sigma (z)} of the self-energy can be determined with high...