A single coupled-perturbed Kohn-Sham calculation replaces 6N DFT runs to obtain unbiased VMC forces that are more consistent with the potential energy surface and closer to CCSD(T) reference values than bare VMC forces.
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First-principles calculations show van der Waals forces stabilize the known B2O3-I polymorph as lowest energy while metastable polymorphs match glass energy and density, offering an explanation for the material's strong vitrification tendency.
citing papers explorer
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Fast Evaluation of Unbiased Atomic Forces in ab initio Variational Monte Carlo via the Lagrangian Technique
A single coupled-perturbed Kohn-Sham calculation replaces 6N DFT runs to obtain unbiased VMC forces that are more consistent with the potential energy surface and closer to CCSD(T) reference values than bare VMC forces.
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van der Waals forces stabilize low-energy polymorphism in B2O3: Implications for the crystallization anomaly
First-principles calculations show van der Waals forces stabilize the known B2O3-I polymorph as lowest energy while metastable polymorphs match glass energy and density, offering an explanation for the material's strong vitrification tendency.