geoscience.net logo
+ Resolve Article
+ Follow Us
Follow on FacebookFollow on Facebook
Follow on TwitterFollow on Twitter

+ Translate
+ Subscribe to Site Feed
GeoScience Most Shared ContentMost Shared Content

Linear-scaling fixed-node diffusion quantum Monte Carlo: accounting for the nodal information in a density matrix-based scheme


, : Linear-scaling fixed-node diffusion quantum Monte Carlo: accounting for the nodal information in a density matrix-based scheme. Journal of Chemical Physics 128(13): 134104-134104

A reformulation of the fixed-node diffusion quantum Monte Carlo method (FN-DQMC) in terms of the N-particle density matrix is presented, which allows us to reduce the computational effort to linear for the evaluation of the local energy. The reformulation is based on our recently introduced density matrix-based approach for a linear-scaling variational QMC method [J. Kussmann et al., Phys. Rev. B. 75, 165107 (2007)]. However, within the latter approach of using the positive semi-definite N-particle trial density (rhoN T(R)=mid R:Psi(T)(R)mid R:(2)), the nodal information of the trial function is lost. Therefore, a straightforward application to the FN-DQMC method is not possible, in which the sign of the trial function is usually traced in order to confine the random walkers to their nodal pockets. As a solution, we reformulate the FN-DQMC approach in terms of off-diagonal elements of the N-particle density matrix rhoN T(R;R'), so that the nodal information of the trial density matrix is obtained. Besides all-electron moves, a scheme to perform single-electron moves within N-PDM QMC is described in detail. The efficiency of our method is illustrated for exemplary calculations.

US$19.90

PMID: 18397050

DOI: 10.1063/1.2884920


Other references

Buckingham, W.B.; Sutton, G.C.; Meszaros, W.T., 1962: Mediastinal vascular abnormalities confused with tumors. JAMA 180: 66-68

Palleschi G.; Faridnia M.H.; Lubrano G.J.; Guilbault G.G., 1991: Determination of lactate in human saliva with an electrochemical enzyme probe. Electrochemical biosensors for lactate were assembled and used for the determination of lactic acid in saliva. Saliva was collected from healthy subjects and immediately screened for its lactate content. The electrochemical and biological interfer...

Plowden, W., 1985: The role of government. The role of government in the agricultural engineering industry is reviewed. Despite the current slow retreat by government from intervention in many sectors of industry, there is a continuing role in relation to the agricultural engineering indus...

Newman, H.F., 1983: Penile perfusion rates and erection. Urology 21(2): 210-211

Harenberg, J.; Huhle, G.; Hoffmann, U., 1999: Antithrombotic therapy. Modern therapeutic approaches. Der Internist 40(8): 885-893

Damron, D.S.; Kurokawa, H.; Murray, P.A., 2002: Propofol-Induced Attenuation of cAMP Accumulation in Response to beta-Adrenoreceptor Stimulation in Cardiomyocytes is Mediated by PKCalpha. BACKGROUND: Activation of cardiac beta-adrenoreceptors by catecholamines is a primary mechanism for increasing myocardial performance. We recently demonstrated that propofol attenuates beta-adrenoreceptor-mediated increases in L-type Ca2+ current...

Neumann, R.M.lnar, P., 1974: Planning of product quality in the food industry. Lebensmittel Industrie: 21 (8) 347-352

Dyug E.M.; Prokopishin V.I.; Podymov V.K.; Gladkikh S.P., 1979: Polymorphism according to n acetyl transferase under normal conditions in a population group of the moldavian ssr ussr. Zdravookhranenie (Kishinev) (6): 29-32

Anonymous, 1988: Forensic psychiatric expertise. A methodology letter. Revista de Medicina Interna, Neurologie, Psihiatrie, Neurochirurgie, Dermato-Venerologie. Neurologie, Psihiatrie, Neurochirurgie 33(2): 153-159

Anosov, O.; Berdyshev, S.; Khassanov, I.; Schaldach, M.; Hensel, B., 2003: Wave propagation in the atrial myocardium: dispersion properties in the normal state and before fibrillation. The formalism of wave propagation in passive media is applied to the spread of the electrical excitation in the human atrial myocardium. From an analog of the classical dispersion dependence that is obtained by wavelet decomposition a precursor pa...