density matrix-based formulation (Chemie GmbH)
90
Structured Review
Chemie GmbH
density matrix-based formulation
Density Matrix Based Formulation, supplied by Chemie GmbH, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/density+matrix-based+formulation/density+matrix+based+formulation/pm17688330-7-53-24
Average 90 stars, based on 1 article reviews
Density Matrix Based Formulation, supplied by Chemie GmbH, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/density+matrix-based+formulation/density+matrix+based+formulation/pm17688330-7-53-24
Average 90 stars, based on 1 article reviews
density matrix-based formulation - by Bioz Stars,
2026-09
90/100 stars
Images
Related Articles
Nuclear Magnetic Resonance:Article Title: Linear-scaling method for calculating nuclear magnetic resonance chemical shifts using gauge-including atomic orbitals within Hartree-Fock and density-functional theory. Article Snippet: Details of a new density matrix-based formulation for calculating nuclear magnetic resonance chemical shifts at both Hartree-Fock and density functional theory levels are presented.. For systems with a nonvanishing highest occupied molecular orbital–lowest unoccupied molecular orbital gap, the method allows us to reduce the asymptotic scaling order of the computational effort from cubic to linear, so that molecular systems with 1000 and more atoms can be tackled with today’s computers.. The key feature is a reformulation of the coupled-perturbed self-consistent field CPSCF theory in terms of the one-particle density matrix D-CPSCF , which avoids entirely the use of canonical MOs. Functional Assay:Article Title: Linear-scaling method for calculating nuclear magnetic resonance chemical shifts using gauge-including atomic orbitals within Hartree-Fock and density-functional theory. Article Snippet: Details of a new density matrix-based formulation for calculating nuclear magnetic resonance chemical shifts at both Hartree-Fock and density functional theory levels are presented.. For systems with a nonvanishing highest occupied molecular orbital–lowest unoccupied molecular orbital gap, the method allows us to reduce the asymptotic scaling order of the computational effort from cubic to linear, so that molecular systems with 1000 and more atoms can be tackled with today’s computers.. The key feature is a reformulation of the coupled-perturbed self-consistent field CPSCF theory in terms of the one-particle density matrix D-CPSCF , which avoids entirely the use of canonical MOs. |