9/17/2023 0 Comments Utchem Software![]() ![]() Single surrogate system was established to reduce the burden, but it had unavoidable limitations. ![]() Frequent calls to numerical simulation model effectuated large computational burden during likelihood calculation. In this paper, a parallel heuristic search strategy based on Bayesian approach was first proposed for recognizing groundwater DNAPL contaminant source and aquifer parameters (unknown variables). Additional features of BDF include a maximum occupation method for finding excited states of Hartree–Fock/Kohn–Sham (HF/KS) equations, a very efficient localization of HF/KS and complete active space self-consistent field orbitals, and a unique solver for exterior and interior roots of large matrix eigenvalue problems. However, not to be confused by its name, BDF nowadays comprises also of standard and novel wave function-based correlation methods for the ground and excited states of strongly correlated systems of electrons. These include the whole spectrum of relativistic Hamiltonians and their combinations with density functional theory for the electronic structure of ground states as well as time-dependent and static density functional linear response theories for electronically excited states and electric/magnetic properties. The BDF (Beijing Density Functional) program package is in the first place a platform for theoretical and methodological developments, standing out particularly in relativistic quantum chemical methods for chemistry and physics of atoms, molecules, and periodic solids containing heavy elements. ![]()
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