Erratum: “Nonlocal pseudopotentials and time-step errors in diffusion Monte Carlo” [J. Chem. Phys. 154, 214110 (2021)]

2021 ◽  
Vol 155 (7) ◽  
pp. 079901
Author(s):  
Tyler A. Anderson ◽  
C. J. Umrigar
Keyword(s):  
Monte Carlo ◽  
Chem Phys ◽  
Diffusion Monte Carlo ◽  
Time Step

scholarly journals Nonlocal pseudopotentials and time-step errors in diffusion Monte Carlo

2021 ◽  
Vol 154 (21) ◽  
pp. 214110
Author(s):  
Tyler A. Anderson ◽  
C. J. Umrigar
Keyword(s):  
Monte Carlo ◽  
Diffusion Monte Carlo ◽  
Time Step

Time step error in diffusion Monte Carlo simulations: An empirical study

1987 ◽  
Vol 8 (4) ◽  
pp. 412-419 ◽  
Author(s):  
Stuart M. Rothstein ◽  
Narayan Patil ◽  
Jan Vrbik
Keyword(s):  
Monte Carlo ◽  
Empirical Study ◽  
Monte Carlo Simulations ◽  
Diffusion Monte Carlo ◽  
Time Step

scholarly journals A diffusion Monte Carlo algorithm with very small time‐step errors

1993 ◽  
Vol 99 (4) ◽  
pp. 2865-2890 ◽  
Author(s):  
C. J. Umrigar ◽  
M. P. Nightingale ◽  
K. J. Runge
Keyword(s):  
Monte Carlo ◽  
Small Time ◽  
Monte Carlo Algorithm ◽  
Diffusion Monte Carlo ◽  
Time Step ◽  
Small Time Step

Time step bias improvement in diffusion Monte Carlo simulations

2000 ◽  
Vol 61 (2) ◽  
pp. 2050-2057 ◽  
Author(s):  
Massimo Mella ◽  
Gabriele Morosi ◽  
Dario Bressanini
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Diffusion Monte Carlo ◽  
Time Step

scholarly journals A diffusion Monte Carlo study of small para-hydrogen clusters

Open Physics ◽  
2008 ◽  
Vol 6 (1) ◽  
Author(s):  
Rafael Guardiola ◽  
Jesús Navarro
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Study ◽  
Diffusion Monte Carlo ◽  
Time Step ◽  
Path Integral Monte Carlo ◽  
Hydrogen Clusters ◽  
Chemical Potentials ◽  
Magic Clusters ◽  
Three Body ◽  
Ground State Energies

AbstractAn improved Monte Carlo diffusion model is used to calculate the ground state energies and chemical potentials of parahydrogen clusters of three to forty molecules, using two different p-H2-p-H2 interactions. The improvement is due to three-body correlations in the importance sampling, to the time step adjustment and to a better estimation of statistical errors. In contrast to path-integral Monte Carlo results, this method predicts no magic clusters other than that with thirteen molecules.

Porous Aluminophosphates as Adsorbents for the Separation of CO2/CH4 and CH4/N2 Mixtures – a Monte Carlo Simulation Study

2018 ◽  
Author(s):  
Michael Fischer
Keyword(s):  
Monte Carlo ◽  
Landfill Gas ◽  
Experimental Studies ◽  
Chem Phys ◽  
Monte Carlo Simulation Study ◽  
Mixture Adsorption ◽  
Vacuum Swing Adsorption ◽  
Separation Of Co2 ◽  
Pressure Swing ◽  
Gcmc Simulations

<div>Aluminophosphates with zeolite-like topologies (AlPOs) have received considerable attention as potential adsorbents for use in the separation of methane-containing gas mixtures. Such separations, especially the removal of carbon dioxide and nitrogen from methane, are of great technological relevance in the context of the “upgrade” of natural gas, landfill gas, and biogas. While more than 50 zeolite frameworks have been synthesised in aluminophosphate composition or as heteroatom substituted AlPO derivatives, only a few of them have been characterised experimentally with regard to their adsorption and separation behaviour. In order to predict the potential of a variety of AlPO frameworks for applications in CO<sub>2</sub>/CH<sub>4</sub> and CH<sub>4</sub>/N<sub>2</sub> separations, atomistic grand-canonical Monte Carlo (GCMC) simulations were performed for 53 different structures. Building on previous work, which studied CO<sub>2</sub>/N<sub>2</sub> mixture adsorption in AlPOs (M. Fischer, <i>Phys. Chem. Chem. Phys.</i>, 2017, <b>19</b>, 22801–22812), force field parameters for methane adsorption in AlPOs were validated through a comparison to available experimental adsorption data. Afterwards, CO<sub>2</sub>/CH<sub>4</sub> and CH<sub>4</sub>/N<sub>2</sub> mixture isotherms were computed for all 53 frameworks for room temperature and total pressures up to 1000 kPa (10 bar), allowing the prediction of selectivities and working capacities for conditions that are relevant for pressure swing adsorption (PSA) and vacuum swing adsorption (VSA). For CO<sub>2</sub>/CH<sub>4 </sub>mixtures, the <b>GIS</b>, <b>SIV</b>, and <b>ATT</b> frameworks were found to have the highest selectivities and CO<sub>2 </sub>working capacities under VSA conditions, whereas several frameworks, among them <b>AFY</b>, <b>KFI</b>, <b>AEI</b>, and <b>LTA</b>, show higher working capacities under PSA conditions. For CH<sub>4</sub>/N<sub>2</sub> mixtures, all frameworks are moderately selective for methane over nitrogen, with <b>ATV</b> exhibiting a significantly higher selectivity than all other frameworks. While some of the most promising topologies are either not available in pure-AlPO<sub>4</sub> composition or collapse upon calcination, others can be synthesised and activated, rendering them interesting candidates for future experimental studies. In addition to predictions of mixture adsorption isotherms, further simulations were performed for four selected systems in order to investigate the microscopic origins of the macroscopic adsorption behaviour, <i>e.g. </i>with regard to the very high CH<sub>4</sub>/N<sub>2</sub> selectivity of <b>ATV</b> and the loading-dependent evolution of the heat of CO<sub>2</sub> adsorption and CO<sub>2</sub>/CH<sub>4</sub> selectivity of <b>AEI</b> and GME.</div>

Quantifying electron-correlation effects in small coinage-metal clusters by ab initio calculations

2021 ◽  
Author(s):  
Victor Giovanni de Pina ◽  
Bráulio Gabriel Alencar Brito ◽  
Guo -Q Hai ◽  
Ladir Cândido
Keyword(s):  
Monte Carlo ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electron Correlation ◽  
Metal Clusters ◽  
Correlation Effects ◽  
Diffusion Monte Carlo ◽  
Coinage Metal ◽  
Electron Correlation Effects ◽  
Fixed Node

We investigate many-electron correlation effects in neutral and charged coinage-metal clusters Cun, Agn, and Aun (n = 1 − 4) by ab initio calculations using fixed-node diffusion Monte Carlo (FN-DMC)...

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