Delle Site, L.
(2015)
*Levy-Lieb principle: The bridge between the electron density of Density Functional Theory and the wavefunction of Quantum Monte Carlo.*
Chemical Physics Letters, 619
.
pp. 148-151.
ISSN 0009-2614

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Official URL: http://www.sciencedirect.com/science/article/pii/S...

## Abstract

The constrained-search principle introduced by Levy and Lieb, is proposed as a practical, though conceptually rigorous, link between Density Functional Theory (DFT) and Quantum Monte Carlo (QMC). The resulting numerical protocol realizes in practice the implicit key statement of DFT: “Given the three dimensional electron density of the ground state of a system of N electrons with external potential v(r)it is possible to find the corresponding 3N-dimensional wavefunction of ground state.” From a numerical point of view, the proposed protocol can be employed to speed up the QMC procedure by employing DFT densities as a pre-selection criterion for the sampling of wavefunctions.

Item Type: | Article |
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Subjects: | Physical Sciences > Physics > Mathematical & Theoretical Physics Mathematical and Computer Sciences |

Divisions: | Department of Mathematics and Computer Science > Institute of Mathematics > BioComputing Group |

ID Code: | 1475 |

Deposited By: | BioComp Admin |

Deposited On: | 10 Dec 2014 10:27 |

Last Modified: | 08 May 2015 09:04 |

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