Response Formalism within Full Configuration Interaction Quantum Monte Carlo: Static Properties and Electrical Response

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  • Additional Information
    • Publication Date:
      2018
    • Collection:
      Condensed Matter
      Physics (Other)
    • Abstract:
      We formulate a general, arbitrary-order stochastic response formalism within the Full Configuration Interaction Quantum Monte Carlo framework. This modified stochastic dynamic allows for the exact response properties of correlated multireference electronic systems to be systematically converged upon for systems far out of reach of traditional exact treatments. This requires a simultaneous coupled evolution of a response state alongside the zeroth-order state, which is shown to be stable, non-transient and unbiased. We demonstrate this with application to the static dipole polarizability of molecular systems, and in doing so, resolve a discrepancy between restricted and unrestricted high-level coupled-cluster linear response results which were the high-accuracy benchmark in the literature.
    • Accession Number:
      edsarx.1805.03914
  • Citations
    • ABNT:
      SAMANTA, P. K.; BLUNT, N. S.; BOOTH, G. H. Response Formalism within Full Configuration Interaction Quantum Monte Carlo: Static Properties and Electrical Response. [s. l.], 2018. Disponível em: http://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=edsarx&AN=edsarx.1805.03914&custid=s6224580. Acesso em: 2 jun. 2020.
    • AMA:
      Samanta PK, Blunt NS, Booth GH. Response Formalism within Full Configuration Interaction Quantum Monte Carlo: Static Properties and Electrical Response. 2018. http://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=edsarx&AN=edsarx.1805.03914&custid=s6224580. Accessed June 2, 2020.
    • APA:
      Samanta, P. K., Blunt, N. S., & Booth, G. H. (2018). Response Formalism within Full Configuration Interaction Quantum Monte Carlo: Static Properties and Electrical Response.
    • Chicago/Turabian: Author-Date:
      Samanta, Pradipta Kumar, Nick S. Blunt, and George H. Booth. 2018. “Response Formalism within Full Configuration Interaction Quantum Monte Carlo: Static Properties and Electrical Response.” http://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=edsarx&AN=edsarx.1805.03914&custid=s6224580.
    • Harvard:
      Samanta, P. K., Blunt, N. S. and Booth, G. H. (2018) ‘Response Formalism within Full Configuration Interaction Quantum Monte Carlo: Static Properties and Electrical Response’. Available at: http://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=edsarx&AN=edsarx.1805.03914&custid=s6224580 (Accessed: 2 June 2020).
    • Harvard: Australian:
      Samanta, PK, Blunt, NS & Booth, GH 2018, ‘Response Formalism within Full Configuration Interaction Quantum Monte Carlo: Static Properties and Electrical Response’, viewed 2 June 2020, .
    • MLA:
      Samanta, Pradipta Kumar, et al. Response Formalism within Full Configuration Interaction Quantum Monte Carlo: Static Properties and Electrical Response. 2018. EBSCOhost, search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=edsarx&AN=edsarx.1805.03914&custid=s6224580.
    • Chicago/Turabian: Humanities:
      Samanta, Pradipta Kumar, Nick S. Blunt, and George H. Booth. “Response Formalism within Full Configuration Interaction Quantum Monte Carlo: Static Properties and Electrical Response,” 2018. http://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=edsarx&AN=edsarx.1805.03914&custid=s6224580.
    • Vancouver/ICMJE:
      Samanta PK, Blunt NS, Booth GH. Response Formalism within Full Configuration Interaction Quantum Monte Carlo: Static Properties and Electrical Response. 2018 [cited 2020 Jun 2]; Available from: http://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=edsarx&AN=edsarx.1805.03914&custid=s6224580