### Abstract

Finite size scaling for the Schrödinger equation is a systematic approach to calculate the quantum critical parameters for a given Hamiltonian. This approach has been shown to give very accurate results for critical parameters by using a systematic expansion with global basis-type functions. Recently, the finite-element method was shown to be a powerful numerical method for ab initio electronic-structure calculations with a variable real-space resolution. In this work, we demonstrate how to obtain quantum critical parameters by combining the finite-element method (FEM) with finite size scaling (FSS) using different ab initio approximations and exact formulations. The critical parameters could be atomic nuclear charges, internuclear distances, electron density, disorder, lattice structure, and external fields for stability of atomic, molecular systems and quantum phase transitions of extended systems. To illustrate the effectiveness of this approach we provide detailed calculations of applying FEM to approximate solutions for the two-electron atom with varying nuclear charge; these include Hartree-Fock, local density approximation, and an "exact" formulation using FEM. We then use the FSS approach to determine its critical nuclear charge for stability; here, the size of the system is related to the number of elements used in the calculations. Results prove to be in good agreement with previous Slater-basis set calculations and demonstrate that it is possible to combine finite size scaling with the finite-element method by using ab initio calculations to obtain quantum critical parameters. The combined approach provides a promising first-principles approach to describe quantum phase transitions for materials and extended systems.

Original language | English |
---|---|

Article number | 036706 |

Journal | Physical Review E - Statistical, Nonlinear, and Soft Matter Physics |

Volume | 85 |

Issue number | 3 |

DOIs | |

Publication status | Published - 15 Mar 2012 |

Externally published | Yes |

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### ASJC Scopus subject areas

- Condensed Matter Physics
- Statistical and Nonlinear Physics
- Statistics and Probability

### Cite this

*Physical Review E - Statistical, Nonlinear, and Soft Matter Physics*,

*85*(3), [036706]. https://doi.org/10.1103/PhysRevE.85.036706

**Finite-size scaling for quantum criticality using the finite-element method.** / Antillon, Edwin; Wehefritz-Kaufmann, Birgit; Kais, Sabre.

Research output: Contribution to journal › Article

*Physical Review E - Statistical, Nonlinear, and Soft Matter Physics*, vol. 85, no. 3, 036706. https://doi.org/10.1103/PhysRevE.85.036706

}

TY - JOUR

T1 - Finite-size scaling for quantum criticality using the finite-element method

AU - Antillon, Edwin

AU - Wehefritz-Kaufmann, Birgit

AU - Kais, Sabre

PY - 2012/3/15

Y1 - 2012/3/15

N2 - Finite size scaling for the Schrödinger equation is a systematic approach to calculate the quantum critical parameters for a given Hamiltonian. This approach has been shown to give very accurate results for critical parameters by using a systematic expansion with global basis-type functions. Recently, the finite-element method was shown to be a powerful numerical method for ab initio electronic-structure calculations with a variable real-space resolution. In this work, we demonstrate how to obtain quantum critical parameters by combining the finite-element method (FEM) with finite size scaling (FSS) using different ab initio approximations and exact formulations. The critical parameters could be atomic nuclear charges, internuclear distances, electron density, disorder, lattice structure, and external fields for stability of atomic, molecular systems and quantum phase transitions of extended systems. To illustrate the effectiveness of this approach we provide detailed calculations of applying FEM to approximate solutions for the two-electron atom with varying nuclear charge; these include Hartree-Fock, local density approximation, and an "exact" formulation using FEM. We then use the FSS approach to determine its critical nuclear charge for stability; here, the size of the system is related to the number of elements used in the calculations. Results prove to be in good agreement with previous Slater-basis set calculations and demonstrate that it is possible to combine finite size scaling with the finite-element method by using ab initio calculations to obtain quantum critical parameters. The combined approach provides a promising first-principles approach to describe quantum phase transitions for materials and extended systems.

AB - Finite size scaling for the Schrödinger equation is a systematic approach to calculate the quantum critical parameters for a given Hamiltonian. This approach has been shown to give very accurate results for critical parameters by using a systematic expansion with global basis-type functions. Recently, the finite-element method was shown to be a powerful numerical method for ab initio electronic-structure calculations with a variable real-space resolution. In this work, we demonstrate how to obtain quantum critical parameters by combining the finite-element method (FEM) with finite size scaling (FSS) using different ab initio approximations and exact formulations. The critical parameters could be atomic nuclear charges, internuclear distances, electron density, disorder, lattice structure, and external fields for stability of atomic, molecular systems and quantum phase transitions of extended systems. To illustrate the effectiveness of this approach we provide detailed calculations of applying FEM to approximate solutions for the two-electron atom with varying nuclear charge; these include Hartree-Fock, local density approximation, and an "exact" formulation using FEM. We then use the FSS approach to determine its critical nuclear charge for stability; here, the size of the system is related to the number of elements used in the calculations. Results prove to be in good agreement with previous Slater-basis set calculations and demonstrate that it is possible to combine finite size scaling with the finite-element method by using ab initio calculations to obtain quantum critical parameters. The combined approach provides a promising first-principles approach to describe quantum phase transitions for materials and extended systems.

UR - http://www.scopus.com/inward/record.url?scp=84859069681&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84859069681&partnerID=8YFLogxK

U2 - 10.1103/PhysRevE.85.036706

DO - 10.1103/PhysRevE.85.036706

M3 - Article

AN - SCOPUS:84859069681

VL - 85

JO - Physical Review E

JF - Physical Review E

SN - 2470-0045

IS - 3

M1 - 036706

ER -