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Quantum Monte Carlo estimation of complex-time correlations for the study of the ground-state dynamic structure function
dc.contributor.author | Rota, R |
dc.contributor.author | Casulleras Ambrós, Joaquín |
dc.contributor.author | Mazzanti Castrillejo, Fernando Pablo |
dc.contributor.author | Boronat Medico, Jordi |
dc.contributor.other | Universitat Politècnica de Catalunya. Departament de Física i Enginyeria Nuclear |
dc.date.accessioned | 2015-04-22T15:28:44Z |
dc.date.available | 2015-04-22T15:28:44Z |
dc.date.created | 2015-03-21 |
dc.date.issued | 2015-03-21 |
dc.identifier.citation | Rota, R. [et al.]. Quantum Monte Carlo estimation of complex-time correlations for the study of the ground-state dynamic structure function. "Journal of chemical physics", 21 Març 2015, vol. 142, núm. 11, p. 1-12. |
dc.identifier.issn | 0021-9606 |
dc.identifier.uri | http://hdl.handle.net/2117/27527 |
dc.description.abstract | We present a method based on the path integral Monte Carlo formalism for the calculation of ground-state time correlation functions in quantum systems. The key point of the method is the consideration of time as a complex variable whose phase d acts as an adjustable parameter. By using high-order approximations for the quantum propagator, it is possible to obtain Monte Carlo data all the way from purely imaginary time to d values near the limit of real time. As a consequence, it is possible to infer accurately the spectral functions using simple inversion algorithms. We test this approach in the calculation of the dynamic structure function S(q, omega) of two one-dimensional model systems, harmonic and quartic oscillators, for which S(q, omega) can be exactly calculated. We notice a clear improvement in the calculation of the dynamic response with respect to the common approach based on the inverse Laplace transform of the imaginary-time correlation function. (C) 2015 AIP Publishing LLC. |
dc.format.extent | 12 p. |
dc.language.iso | eng |
dc.rights | Attribution-NonCommercial-NoDerivs 3.0 Spain |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/es/ |
dc.subject | Àrees temàtiques de la UPC::Física |
dc.subject.lcsh | Monte Carlo method |
dc.subject.lcsh | Quantum systems |
dc.subject.lcsh | Path integrals |
dc.subject.lcsh | Analytic continuation |
dc.subject.other | Analytic continuation |
dc.subject.other | Path-integrals |
dc.subject.other | Maximum-entropy |
dc.subject.other | Rate constants |
dc.subject.other | Systems |
dc.subject.other | Simulations |
dc.title | Quantum Monte Carlo estimation of complex-time correlations for the study of the ground-state dynamic structure function |
dc.type | Article |
dc.subject.lemac | Monte Carlo, Mètode de |
dc.subject.lemac | Quàntums, Teoria dels |
dc.subject.lemac | Integrals |
dc.contributor.group | Universitat Politècnica de Catalunya. SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity |
dc.identifier.doi | 10.1063/1.4914995 |
dc.relation.publisherversion | http://scitation.aip.org/content/aip/journal/jcp/142/11/10.1063/1.4914995 |
dc.rights.access | Open Access |
local.identifier.drac | 15596271 |
dc.description.version | Postprint (author’s final draft) |
local.citation.author | Rota, R.; Casulleras, J.; Mazzanti, F.; Boronat, J. |
local.citation.publicationName | Journal of chemical physics |
local.citation.volume | 142 |
local.citation.number | 11 |
local.citation.startingPage | 1 |
local.citation.endingPage | 12 |
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