Total-energy global optimizations using nonorthogonal localized orbitals.
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Summary
The minimization of the functional with respect to overlapping localized orbitals can be performed so as to attain directly the ground-state energy, without being trapped at local minima, and allows one to improve the variational estimate of theGround- state energy, and the energy conservation during a molecular dynamics run.
- Type
- article
- Published
- 1994-12-09
- Cited by
- 166
- References
- 7
- Access
- Open access
- OpenAlex
- https://openalex.org/W2009900866
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:14076072
Keywords
Maxima and minima, Atomic orbital, Molecular orbital, Minification, Ground state
References
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Cited by
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- A smooth script-l1-norm sparseness function for orbital based linear scaling total energy minimization.
- Thermodynamic prediction of glass formation tendency, cluster-in-jellium model for metallic glasses, ab initio tight-binding calculations, and new density functional theory development for systems with strong electron correlation
- Disordered and ordered C28 solids
- Accelerated density matrix expansions for Born-Oppenheimer molecular dynamics
- Atomistic description of transport at the molecular scale
- Large-Scale Computations in Chemistry: A Bird's Eye View of a Vibrant Field.
- First principles calculations using density matrix divide-and-conquer within the SIESTA methodology
- Tight-binding molecular dynamics for carbon systems: Fullerenes on surfaces
- Generalized symmetric Rayleigh-Ritz procedure applied to the closed-shell Hartree-Fock problem
- Linear-scaling subspace-iteration algorithm with optimally localized nonorthogonal wave functions for Kohn-Sham density functional theory
- Large-Scale Electronic-Structure Calculations Based on the Adaptive Finite-Element Method
- Maximally-localized Wannier functions for disordered systems: application to amorphous silicon
- Introducing ONETEP: linear-scaling density functional simulations on parallel computers.
- A Comparison of Electronic States in Periodic and Aperiodic Poly(dA)–Poly(dT) DNA
- Transferable local pseudopotentials derived via inversion of the Kohn-Sham equations in a bulk environment
- Nonorthogonal density-matrix perturbation theory.
- Kernel projector matrices for leu1?zervamicin
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