scholarly journals Binding energies from diffusion Monte Carlo for the MB-pol H2O and D2O dimer: A comparison to experimental values

2015 ◽  
Vol 143 (14) ◽  
pp. 144303 ◽  
Author(s):  
Joel D. Mallory ◽  
Vladimir A. Mandelshtam
Keyword(s):  
Monte Carlo ◽  
Binding Energies ◽  
Diffusion Monte Carlo ◽  
Experimental Values

The 4He Trimer: Structure and Energetics of a Very Unusual Molecule

2003 ◽  
Vol 68 (1) ◽  
pp. 1-22 ◽  
Author(s):  
Cono Di Paola ◽  
Franco A. Gianturco ◽  
Gerardo Delgado-Barrio ◽  
Salvador Miret-Artés ◽  
Pablo Villarreal
Keyword(s):  
Monte Carlo ◽  
Stochastic Analysis ◽  
Binding Energies ◽  
Geometric Constraints ◽  
Spatial Density ◽  
Spatial Distributions ◽  
Diffusion Monte Carlo ◽  
Density Distributions ◽  
Total Binding ◽  
Full Interaction

The 4He3 weakly interacting system is analysed by constructing the full interaction as a sum of two-body (2B) potentials chosen among the most recent proposals from the literature. The spatial density distributions of the three bound atoms are obtained using a diffusion Monte Carlo (DMC) algorithm and a stochastic analysis under specific geometric constraints is carried out with the resulting densities in order to recover a more conventional structural picture for such floppy system. The total binding energies were obtained with the chosen potentials analysed in the present work, using the DMC algorithm, and are compared with previous published results. The ensuing spatial distributions are analysed in some detail to select the dominant structures from a conventional triangular description of this very floppy molecule.

A QUANTUM MONTE CARLO STUDY ON EXCITONIC COMPLEXES IN GaAs/AlGaAs QUANTUM WIRES

2001 ◽  
Vol 15 (28n30) ◽  
pp. 3985-3988 ◽  
Author(s):  
TAKUMA TSUCHIYA
Keyword(s):  
Monte Carlo ◽  
Binding Energy ◽  
Quantum Monte Carlo ◽  
Quantum Wires ◽  
Monte Carlo Study ◽  
Binding Energies ◽  
Wave Functions ◽  
Diffusion Monte Carlo ◽  
Biexciton Binding Energy ◽  
Diffusion Monte Carlo Method

Binding energies of biexcitons and charged excitons in GaAs/Al 0.3 Ga 0.7 As quantum wires were calculated by the diffusion Monte Carlo method. The binding energy for the negatively charged excitons is enhanced strongly, because of the mismatch of the electron and the hole wave functions. The resulting biexciton binding energy reproduces experimental results quite well.

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

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)...

scholarly journals Toward a systematic improvement of the fixed-node approximation in diffusion Monte Carlo for solids—A case study in diamond

2020 ◽  
Vol 153 (18) ◽  
pp. 184111
Author(s):  
Anouar Benali ◽  
Kevin Gasperich ◽  
Kenneth D. Jordan ◽  
Thomas Applencourt ◽  
Ye Luo ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Diffusion Monte Carlo ◽  
Systematic Improvement ◽  
Fixed Node

scholarly journals Quadratic diffusion Monte Carlo and pure estimators for atoms

2002 ◽  
Vol 116 (14) ◽  
pp. 5956-5962 ◽  
Author(s):  
A. Sarsa ◽  
J. Boronat ◽  
J. Casulleras
Keyword(s):  
Monte Carlo ◽  
Diffusion Monte Carlo
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