Commun. Comput. Phys., 9 (2011), pp. 1137-1151.


Prospective Merger Between Car-Parrinello and Lattice Boltzmann Methods for Quantum Many-Body Simulations

Sauro Succi 1*, Silvia Palpacelli 2

1 Istituto Applicazioni Calcolo, CNR, via dei Taurini 19, 00185 Roma, Italy; and Freiburg Institute for Advanced Studies, Albert-Ludwigs-Universitat Freiburg Albertstrabe 19, D-79104 Freiburg i.Br., Germany.
2 Numidia s.r.l., via Berna 31, 00144 Roma, Italy.

Received 14 October 2009; Accepted (in revised version) 9 November 2010
Available online 14 January 2011
doi:10.4208/cicp.141009.091110s

Abstract

Formal analogies between the Car-Parrinello (CP) ab-initio molecular dynamics for quantum many-body systems, and the Lattice Boltzmann (LB) method for classical and quantum fluids, are pointed out. A theoretical scenario, whereby the quantum LB would be coupled to the CP framework to speed-up many-body quantum simulations, is also discussed, together with accompanying considerations on the computational efficiency of the prospective CP-LB scheme.


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PACS: 31.15.-p, 47.11.-j
Key words: Quantum many-body problems, Car-Parrinello ab-initio molecular dynamics, lattice Boltzmann method.

*Corresponding author.
Email: succi@iac.rm.cnr.it (S. Succi), silviapalpacelli@gmail.com (S. Palpacelli)
 

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