Density‐functional method for very large systems with LCAO basis sets
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- Type
- article
- Published
- 1997-01-01
- Cited by
- 1,297
- References
- 30
- OpenAlex
- https://openalex.org/W2075385768
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:97985074
Keywords
Orthogonalization, Linear scale, Linear combination of atomic orbitals, Density functional theory, Basis (linear algebra)
References
- Self-consistent first-principles technique with linear scaling.
- Principles of Nucleic Acid Structure
- ELECTRONIC-STRUCTURE-BASED MOLECULAR-DYNAMICS METHOD FOR LARGE BIOLOGICAL SYSTEMS : APPLICATION TO THE 10 BASEPAIR POLY(DG).POLY(DC) DNA DOUBLE HELIX
- Density-matrix electronic-structure method with linear system-size scaling.
- Theoretical Investigation of the Hydrogen Bond Strengths in Guanine-Cytosine and Adenine-Thymine Base Pairs
- Generalized Gradient Approximation Made Simple.
- A New Mixing of Hartree-Fock and Local Density-Functional Theories
- Extensive theoretical studies of the hydrogen‐bonded complexes (H2O)2, (H2O)2H+, (HF)2, (HF)2H+, F2H−, and (NH3)2
- Large scale electronic structure calculations.
- Augmented-plane-wave calculations on small molecules.
- Self-consistent order-N density-functional calculations for very large systems.
- Linear system-size scaling methods for electronic-structure calculations.
- Total-energy global optimizations using nonorthogonal localized orbitals.
- Gaussian density functional calculations on hydrogen-bonded systems
- Born-Oppenheimer molecular-dynamics simulations of finite systems: Structure and dynamics of (H2O)2.
- Nonlinear ionic pseudopotentials in spin-density-functional calculations
- Orbital formulation for electronic-structure calculations with linear system-size scaling.
- Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
- Efficient pseudopotentials for plane-wave calculations.
- Unified approach for molecular dynamics and density-functional theory.
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- Geometric and electronic structures of metal-substitutional fullerene C59Sm and metal-exohedral fullerenes C60Sm.
- Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids.
- Silicon adsorption in defective carbon nanotubes: a first principles study
- Interaction between gallium atoms and the inner walls of single-walled carbon nanotubes
- Theoretical study of melamine superstructures and their interaction with the Au(111) surface
- Reversible chemisorption of sulfur dioxide in a spin crossover porous coordination polymer.
- Designing a porous-crystalline structure of β-Ga2O3: a potential approach to tune its opto-electronic properties.
- Investigation of pressure effects on MnxGe1-x
- Démixtion et ségrégation superficielle dans les alliages fer-chrome : de la structure électronique aux modèles thermodynamiques. (Iron-chromium alloys and free surfaces: from ab initio calculations to thermodynamic modeling)
- First-principles study of the dependence of silicon electronic transport properties on the crystallographic growth
- Density functional theory studies of scanning for adsorption and reactivity on rhodium surfaces
- Intégration de matériaux à forte permittivité électrique (High-k) dans les mémoires non-volatiles pour les générations sub-45nm
- Electronic structure and energetics ofBxCyNzlayered structures
- Van Der Waals Density Functionals for Graphene Layers and Graphite
- Exploring Self-Assembly and Photomechanical Switching Properties of Molecules at Surfaces
- Stability and Electronic Properties of Hydrogenated Zigzag Carbon Nanotube Focused on Stone-Wales Defect
- Ab Initio Modeling of Graphene Functionalized with Boron and Nitrogen
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