COO co-optimizes orbitals with TrimCI to absorb many-body correlations into the basis, cutting determinant count by orders of magnitude for iron-sulfur clusters versus localized bases or DMRG.
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Phase-space kinetic modeling with distribution function f(r,p,t) is applied to solid-state plasmas in nano-objects, adding quantum, spin, relativistic and dissipative features for linear and nonlinear response examples.
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Absorbing Many-Body Correlations into Core-Optimized Orbitals
COO co-optimizes orbitals with TrimCI to absorb many-body correlations into the basis, cutting determinant count by orders of magnitude for iron-sulfur clusters versus localized bases or DMRG.
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Phase-space modelling of solid-state plasmas
Phase-space kinetic modeling with distribution function f(r,p,t) is applied to solid-state plasmas in nano-objects, adding quantum, spin, relativistic and dissipative features for linear and nonlinear response examples.