Approximate spin projection of three‐component UHF wavefunctions: The states of the pentachlorocyclopentadienyl cation and the croconate dianion, C5O52−

1974 ◽  
Vol 60 (4) ◽  
pp. 1597-1602 ◽  
Author(s):  
Donald H. Phillips ◽  
John C. Schug
Keyword(s):  
Spin Projection

Assessing the Calculation of Exchange Coupling Constants and Spin Crossover Gaps Using the Approximate Projection Model to Improve Density Function Calculations

2019 ◽  
Author(s):  
Xianghai Sheng ◽  
Lee Thompson ◽  
Hrant Hratchian
Keyword(s):  
Density Functional Theory ◽  
Exchange Coupling ◽  
Density Functional ◽  
Spin Crossover ◽  
Coupling Constants ◽  
Spin Projection ◽  
Coupling Constant ◽  
Projection Model ◽  
Functional Theory

This work evaluates the quality of exchange coupling constant and spin crossover gap calculations using density functional theory corrected by the Approximate Projection model. Results show that improvements using the Approximate Projection model range from modest to significant. This study demonstrates that, at least for the class of systems examined here, spin-projection generally improves the quality of density functional theory calculations of J-coupling constants and spin crossover gaps. Furthermore, it is shown that spin-projection can be important for both geometry optimization and energy evaluations. The Approximate Project model provides an affordable and practical approach for effectively correcting spin-contamination errors in molecular exchange coupling constant and spin crossover gap calculations.

Estimation of spin contamination errors in DFT/plane-wave calculations of solid materials using approximate spin projection scheme

2021 ◽  
Vol 765 ◽  
pp. 138291
Author(s):  
Kohei Tada ◽  
Shusuke Yamanaka ◽  
Takashi Kawakami ◽  
Yasutaka Kitagawa ◽  
Mitsutaka Okumura ◽  
...  
Keyword(s):  
Plane Wave ◽  
Spin Projection ◽  
Solid Materials ◽  
Spin Contamination ◽  
Projection Scheme

scholarly journals Is Einsteinian no-signalling violated in Bell tests?

Open Physics ◽  
2017 ◽  
Vol 15 (1) ◽  
pp. 739-753 ◽  
Author(s):  
Marian Kupczynski
Keyword(s):  
Quantum Electrodynamics ◽  
Probability Distributions ◽  
Selection Procedure ◽  
Quantum Correlations ◽  
Spin Projection ◽  
Marginal Probability ◽  
Strong Correlations ◽  
Relativistic Invariance ◽  
Long Range Correlations ◽  
Apparent Violation

AbstractRelativistic invariance is a physical law verified in several domains of physics. The impossibility of faster than light influences is not questioned by quantum theory. In quantum electrodynamics, in quantum field theory and in the standard model relativistic invariance is incorporated by construction. Quantum mechanics predicts strong long range correlations between outcomes of spin projection measurements performed in distant laboratories. In spite of these strong correlations marginal probability distributions should not depend on what was measured in the other laboratory what is called shortly: non-signalling. In several experiments, performed to test various Bell-type inequalities, some unexplained dependence of empirical marginal probability distributions on distant settings was observed. In this paper we demonstrate how a particular identification and selection procedure of paired distant outcomes is the most probable cause for this apparent violation of no-signalling principle. Thus this unexpected setting dependence does not prove the existence of superluminal influences and Einsteinian no-signalling principle has to be tested differently in dedicated experiments. We propose a detailed protocol telling how such experiments should be designed in order to be conclusive. We also explain how magical quantum correlations may be explained in a locally causal way.

scholarly journals Extending the spin projection operators for gravity models with parity-breaking in 3-D

2010 ◽  
Vol 374 (34) ◽  
pp. 3410-3415 ◽  
Author(s):  
C.A. Hernaski ◽  
B. Pereira-Dias ◽  
A.A. Vargas-Paredes
Keyword(s):  
Gravity Models ◽  
Spin Projection ◽  
Projection Operators ◽  
Parity Breaking

scholarly journals Low-Cost Molecular Excited States from a State-Averaged Resonating Hartree-Fock Approach

2019 ◽  
Author(s):  
Jacob Nite ◽  
Carlos A. Jimenez-Hoyos
Keyword(s):  
Excited States ◽  
Configuration Interaction ◽  
Low Cost ◽  
Computational Cost ◽  
Mean Field ◽  
Chem Phys ◽  
Spin Projection ◽  
Excitation Energies ◽  
Hartree Fock ◽  
Orbital Relaxation

Quantum chemistry methods that describe excited states on the same footing as the ground state are generally scarce. In previous work, Gill et al. (J. Phys. Chem. A 112, 13164 (2008)) and later Sundstrom and Head-Gordon (J. Chem. Phys. 140, 114103 (2014)) considered excited states resulting from a non-orthogonal configuration interaction (NOCI) on stationary solutions of the Hartree–Fock equations. We build upon those contributions and present the state-averaged resonating Hartree–Fock (sa-ResHF) method, which differs from NOCI in that spin-projection and orbital relaxation effects are incorporated from the onset. Our results in a set of small molecules (alanine, formaldehyde, acetaldehyde, acetone, formamide, and ethylene) suggest that sa-ResHF excitation energies are a notable improvement over configuration interaction singles (CIS), at a mean-field computational cost. The orbital relaxation in sa-ResHF, in the presence of a spin-projection operator, generally results in excitation energies that are closer to the experimental values than the corresponding NOCI ones.

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