Quantum Chemistry without Wave Functions: Diffusion Monte Carlo Applied to H and H2+

1999 ◽  
Vol 76 (10) ◽  
pp. 1378 ◽  
Author(s):  
Heather L. Cuthbert ◽  
Stuart M. Rothstein
Keyword(s):  
Monte Carlo ◽  
Quantum Chemistry ◽  
Wave Functions ◽  
Diffusion Monte Carlo

Evaluation of Matrix Elements Using Diffusion Monte Carlo Wave Functions

2019 ◽  
Vol 123 (20) ◽  
pp. 4370-4378 ◽  
Author(s):  
Victor G. M. Lee ◽  
Lindsey R. Madison ◽  
Anne B. McCoy
Keyword(s):  
Monte Carlo ◽  
Wave Functions ◽  
Matrix Elements ◽  
Diffusion Monte Carlo

DIFFUSION MONTE CARLO STUDY OF GROUND STATE PROPERTIES OF QUANTUM DOTS

2001 ◽  
Vol 15 (10n11) ◽  
pp. 1443-1446 ◽  
Author(s):  
FRANCESCO PEDERIVA
Keyword(s):  
Quantum Dots ◽  
Monte Carlo ◽  
Ground State ◽  
Monte Carlo Study ◽  
Wave Functions ◽  
Local Spin Density Approximation ◽  
Density Approximation ◽  
Diffusion Monte Carlo ◽  
Hartree Fock ◽  
Parabolic Quantum Dot

We present the results of Diffusion Monte Carlo (DMC) calculations based on accurate multiconfiguration wave functions for N electrons (N≤13) confined to a parabolic quantum dot. The density and correlation energies have been computed and compared with the predictions of local spin density approximation theory (LSDA). We also computed the addition energy a function of the number of electrons in the dot, and compared them with the results of LSDA and Hartree Fock calculations. DMC results show a behavior qualitatively closer to the result of recent capacitance experiments.

scholarly journals Non-orthogonal determinants in multi-Slater-Jastrow trial wave functions for fixed-node diffusion Monte Carlo

2018 ◽  
Vol 149 (23) ◽  
pp. 234104 ◽  
Author(s):  
Shivesh Pathak ◽  
Lucas K. Wagner
Keyword(s):  
Monte Carlo ◽  
Wave Functions ◽  
Diffusion Monte Carlo ◽  
Fixed Node

Exploration of Brueckner orbital trial wave functions in diffusion Monte Carlo calculations

2016 ◽  
Vol 644 ◽  
pp. 117-120 ◽  
Author(s):  
Michael J. Deible ◽  
Kenneth D. Jordan
Keyword(s):  
Monte Carlo ◽  
Wave Functions ◽  
Diffusion Monte Carlo ◽  
Monte Carlo Calculations

scholarly journals Diffusion Monte Carlo evaluation of disiloxane linearisation barrier

2021 ◽  
Author(s):  
Adie Tri Hanindriyo ◽  
Amit Kumar Singh Yadav ◽  
Tom Ichibha ◽  
Ryo Maezono ◽  
Kosuke Nakano ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Quantum Chemistry ◽  
Diffusion Monte Carlo ◽  
Significant Interest ◽  
Monte Carlo Evaluation

The disiloxane molecule is a prime example of silicate compounds containing the Si-O-Si bridge. The molecule is of significant interest within the field of quantum chemistry, owing to the difficulty...

Using Diffusion Monte Carlo Wave Functions to Analyze the Vibrational Spectra of H7O3+ and H9O4+

2021 ◽  
Author(s):  
Ryan J. DiRisio ◽  
Jacob M. Finney ◽  
Laura C. Dzugan ◽  
Lindsey R. Madison ◽  
Anne B. McCoy
Keyword(s):  
Monte Carlo ◽  
Vibrational Spectra ◽  
Wave Functions ◽  
Diffusion Monte Carlo

A spline approach to trial wave functions for variational and diffusion Monte Carlo

1999 ◽  
Vol 111 (14) ◽  
pp. 6230-6237 ◽  
Author(s):  
Dario Bressanini ◽  
Giordano Fabbri ◽  
Massimo Mella ◽  
Gabriele Morosi
Keyword(s):  
Monte Carlo ◽  
Wave Functions ◽  
Diffusion Monte Carlo ◽  
And Diffusion

Explicitly correlated wave functions for atoms and singly charged ions from Li through Sr: Variational and Diffusion Monte Carlo results

2014 ◽  
Vol 615 ◽  
pp. 21-25 ◽  
Author(s):  
E. Buendía ◽  
F.J. Gálvez ◽  
P. Maldonado ◽  
A. Sarsa
Keyword(s):  
Monte Carlo ◽  
Wave Functions ◽  
Diffusion Monte Carlo ◽  
Explicitly Correlated ◽  
Singly Charged ◽  
Charged Ions ◽  
And Diffusion

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.

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