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Natural Extension of Hartree–Fock Through Extremal 1-Fermion Information: Overview and Application to the Lithium Atom
-
Carlos L. Benavides-Riveros
and
Christian Schilling
Published/Copyright:
February 26, 2016
Abstract
Fermionic natural occupation numbers do not only obey Pauli's exclusion principle but are even stronger restricted by so-called generalized Pauli constraints. Whenever given natural occupation numbers lie on the boundary of the allowed region the corresponding N-fermion quantum state has a significantly simpler structure. We recall the recently proposed natural extension of the Hartree–Fock ansatz based on this structural simplification. This variational ansatz is tested for the lithium atom. Intriguingly, the underlying mathematical structure yields universal geometrical bounds on the correlation energy reconstructed by this ansatz.
Keywords: Quantum Marginal Problem; Generalized Pauli Constraints; Quasipinning; Configuration Interaction Calculations
Acknowledgement
We are grateful to José M. Gracia-Bondía, Dieter Jaksch, Nektarios Lathiotakis, Miguel Marques and Vlatko Vedral for helpful discussions. Financial supported is acknowledged from the Colombian Department of Sciences and Technology (CBR) and from the Swiss National Science Foundation (Grant P2EZP2 152190) and the Oxford Martin Programme on Bio-Inspired Quantum Technologies (CS).
Received: 2015-11-10
Accepted: 2016-1-25
Published Online: 2016-2-26
Published in Print: 2016-5-28
©2016 Walter de Gruyter Berlin/Boston
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Keywords for this article
Quantum Marginal Problem;
Generalized Pauli Constraints;
Quasipinning;
Configuration Interaction Calculations
Articles in the same Issue
- Frontmatter
- Preface
- Congratulations to Michael Springborg
- Fourier Space Uncoupled Hartree–Fock Polarizabilities of One-Dimensionally Periodic Systems. Polyethylene and Polysilane Revisited
- Construction of Constrained Dipole Oscillator Strength Distributions
- Incremental DF-LCCSD(T) Calculations for a Water Molecule Inside and Outside Armchair Carbon Nanotubes
- An Efficient Unrestricted PCM-Elongation Method for Large High-Spin Polymer/Dendrimer Systems
- Variable van der Waals Radii Derived From a Hybrid Gaussian Charge Distribution Model for Continuum-Solvent Electrostatic Calculations
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- Direct Piezoelectric Tensor of 3D Periodic Systems through a Coupled Perturbed Hartree–Fock/Kohn–Sham Method
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- Structural Insight into Self Assembly of Sophorolipids: A Molecular Dynamics Simulation Study
- The Role of Mutations at the Side Door on the Thermal Stability and Structural Flexibility of the pnbCE Enzyme
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- Spectral Properties of α and β L Rhamno-Indigo Molecules and Activities Prediction Through NBO Analysis. A DFT Study
- Solid State Structure Prediction Through DFT Calculations and 13C NMR Measurements: Case Study of Spiro-2,4-dithiohydantoins
- Eu2+-Containing Luminescent Perovskite-Type Hydrides Studied by Electron Paramagnetic Resonance
- Mn Adsorption on the GaAs(111)–(2×2)B Surface: First Principles Studies
- Charge and Compositional Effects on the 2D–3D Transition in Octameric AgAu Clusters
- Diversity Characterization of Binary Clusters by Means of a Generalized Distance
- First Principle Investigation of (Bi2O3)n Clusters With n = 6 − 9
- The Role of Aluminum Substitution on the Stability of Substituted Polyhedral Oligomeric Silsesquioxanes
- Ab-Initio Investigation of Nowotny Chimney Ladder Silicide Os2Si3 Using the Modified BJ Potential
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