scholarly journals Electron-Pair Densities with Time-Dependent Quantum Monte Carlo

2013 ◽  
Vol 2013 ◽  
pp. 1-5 ◽  
Author(s):  
Ivan P. Christov

We use sets of de Broglie-Bohm trajectories to describe the quantum correlation effects which take place between the electrons in helium atom due to exchange and Coulomb interactions. A short-range screening of the Coulomb potential is used to modify the repulsion between the same spin electrons in physical space in order to comply with Pauli's exclusion principle. By calculating the electron-pair density for orthohelium, we found that the shape of the exchange hole can be controlled uniquely by a simple screening parameter. For parahelium the interelectronic distance, hence the Coulomb hole, results from the combined action of the Coulomb repulsion and the nonlocal quantum correlations. In this way, a robust and self-interaction-free approach is presented to find both the ground state and the time evolution of nonrelativistic quantum systems.

2018 ◽  
Vol 5 (5) ◽  
pp. 180526 ◽  
Author(s):  
Joy Christian

The exceptional Lie group E 8 plays a prominent role in both mathematics and theoretical physics. It is the largest symmetry group associated with the most general possible normed division algebra, namely, that of the non-associative real octonions, which—thanks to their non-associativity—form the only possible closed set of spinors (or rotors) that can parallelize the 7-sphere. By contrast, here we show how a similar 7-sphere also arises naturally from the algebraic interplay of the graded Euclidean primitives, such as points, lines, planes and volumes, which characterize the three-dimensional conformal geometry of the ambient physical space, set within its eight-dimensional Clifford-algebraic representation. Remarkably, the resulting algebra remains associative, and allows us to understand the origins and strengths of all quantum correlations locally, in terms of the geometry of the compactified physical space, namely, that of a quaternionic 3-sphere, S 3 , with S 7 being its algebraic representation space. Every quantum correlation can thus be understood as a correlation among a set of points of this S 7 , computed using manifestly local spinors within S 3 , thereby extending the stringent bounds of ±2 set by Bell inequalities to the bounds of ± 2 2 on the strengths of all possible strong correlations, in the same quantitatively precise manner as that predicted within quantum mechanics. The resulting geometrical framework thus overcomes Bell’s theorem by producing a strictly deterministic and realistic framework that allows a locally causal understanding of all quantum correlations, without requiring either remote contextuality or backward causation. We demonstrate this by first proving a general theorem concerning the geometrical origins of the correlations predicted by arbitrarily entangled quantum states, and then reproducing the correlations predicted by the EPR-Bohm and the GHZ states. The raison d’être of strong correlations turns out to be the Möbius-like twists in the Hopf bundles of S 3 and S 7 .


2013 ◽  
Vol 27 (07) ◽  
pp. 1350046 ◽  
Author(s):  
DUC ANH LE

Using the coherent potential approximation, we study zero-temperature Mott transition in the half-filled Hubbard model on the honeycomb lattice. Although a pseudogap is already present for the non-interacting case, the gap will not occur until the onsite Coulomb repulsion exceeds a critical value U ≈ 3.6t, where t is the hopping integral. When increasing U/t, the density of states at the Fermi energy first goes up gradually from zero and after reaching a maximum it goes down to zero again. Our calculated critical interaction UC/t is in very good agreement with the ones obtained by quantum Monte Carlo simulation and cluster dynamical mean-field theory.


1966 ◽  
Vol 44 (10) ◽  
pp. 1131-1145 ◽  
Author(s):  
R. F. W. Bader ◽  
H. J. T. Preston

A theoretical method, which allows one to determine the effect of the Pauli exclusion principle on the electron density distribution, is used to test the concepts underlying the electron pair repulsion theory of molecular geometry. It is shown that pictures of overlapping orbitals frequently do not correspond to the actual effect which the Pauli principle has on the three-dimensional charge density. An alternative electrostatic approach, involving the concept of a binding region for a polyatomic molecule, is proposed to account for the observed molecular geometries.


1993 ◽  
Vol 47 (6) ◽  
pp. 5202-5205 ◽  
Author(s):  
J. S. Dehesa ◽  
J. C. Angulo ◽  
Toshikatsu Koga ◽  
Kazunori Matsui

Author(s):  
Okunzuwa I. Samuel ◽  
C. Okaro Augustine

The Kondo interaction coupling, Heisenberg exchange coupling, and Coulomb interactions within d-sites, were introduced in a one dimensional Periodic Anderson Model Hamiltonian (PAMH) to further investigate the effects of interaction parameters on the ground state energy of systems with heavy fermions (HF) behavior. Periodic Anderson model PAM being one of the most successful model for studying the heavy fermions System (HFS) was used in an extended version (mixed Kondo-Anderson representation) on a system of three-electrons interacting on three-sites cluster. Exact Diagonalization technique (EDT) normally used to solve conventional PAM calculation was considered in this work for a very small cluster. Hamiltonian used to describe this model contains the usual term describing the kinetic energy of the system, on-site coulomb repulsion and a hopping integral. The Hamiltonian is acted on the different Hilbert states of the lattice system and results of the interactions were obtained in terms of hopping integral, coulomb repulsions, exchange couplings and the hybridization term. Graphs of ground state energy Eo plotted agains tthese interaction parameters were presented in a clear format. As these parameters were varied numerically through a finite range of values, the individual effects of these parameters on the system’s ground state energy were observed and discussed. Hence, the results obtained from this work shows theoretically how the tuning of the Columbic interaction within the conduction band  provides information that sheds light on the underlying physics of the heavy fermions systems models. Results obtained from this work further demonstrate the reliability of the model Hamiltonians that we have harnessed and the importance of considering electron-lattice interactions as well as interactions that account for magnetic impurities for the proper description of heavy fermions material.


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