We present a new high performance configuration interaction code optimally designed for the calculation of the lowest-energy eigenstates of a few electrons in semiconductor quantum dots (also called artificial atoms) in the strong interaction regime. The implementation relies on a single-particle representation, but it is independent of the choice of the single-particle basis and, therefore, of the details of the device and configuration of external fields. Assuming no truncation of the Fock space of Slater determinants generated from the chosen single-particle basis, the code may tackle regimes where Coulomb interaction very effectively mixes many determinants. Typical strongly correlated systems lead to very large diagonalization problems; in our implementation, the secular equation is reduced to its minimal rank by exploiting the symmetry of the effective-mass interacting Hamiltonian, including square total spin. The resulting Hamiltonian is diagonalized via parallel implementation of the Lanczos algorithm. The code gives access to both wave functions and energies of first excited states. Excellent code scalability in a parallel environment is demonstrated; accuracy is tested for the case of up to eight electrons confined in a two-dimensional harmonic trap as the density is progressively diluted up to the Wigner regime, where correlations become dominant. Comparison with previous quantum Monte Carlo simulations in the Wigner regime demonstrates power and flexibility of the method.
Full configuration interaction approach to the few-electron problem in artificial atoms / Rontani, M; Cavazzoni, C; Bellucci, D; GOLDONI, Guido. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 124(2006), pp. 1-14.
|Data di pubblicazione:||2006|
|Titolo:||Full configuration interaction approach to the few-electron problem in artificial atoms|
|Autore/i:||Rontani, M; Cavazzoni, C; Bellucci, D; GOLDONI, Guido|
|Digital Object Identifier (DOI):||http://dx.doi.org/10.1063/1.2179418|
|Codice identificativo ISI:||WOS:000236464000004|
|Codice identificativo Scopus:||2-s2.0-34547926149|
|Codice identificativo Pubmed:||16599657|
|Citazione:||Full configuration interaction approach to the few-electron problem in artificial atoms / Rontani, M; Cavazzoni, C; Bellucci, D; GOLDONI, Guido. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 124(2006), pp. 1-14.|
|Tipologia||Articolo su rivista|
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