Are properties derived from variance-optimized wave functions generally more accurate? Monte Carlo study of non-energy-related properties of H2, He, and LiH

2000 ◽  
Vol 112 (11) ◽  
pp. 4935-4941 ◽  
Author(s):  
Martin Snajdr ◽  
Stuart M. Rothstein
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Study ◽  
Wave Functions

THE DIFFUSION QUANTUM MONTE CARLO METHOD: DESIGNING TRIAL WAVE FUNCTIONS FOR NiO

2003 ◽  
Vol 17 (28) ◽  
pp. 5425-5434 ◽  
Author(s):  
R. J. NEEDS ◽  
M. D. TOWLER
Keyword(s):  
Monte Carlo ◽  
Wave Function ◽  
Monte Carlo Method ◽  
Transition Metal ◽  
Quantum Monte Carlo ◽  
Monte Carlo Study ◽  
Trial Wave Function ◽  
Wave Functions ◽  
Quantum Monte Carlo Method

A brief overview of the diffusion quantum Monte Carlo method is given. The importance of the trial wave function is emphasised and we discuss how to design satisfactory forms for transition metal monoxides. Some results of a diffusion quantum Monte Carlo study of NiO are reported.

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.

VARIATIONAL COMPUTATIONS FOR EXCITONS IN QUANTUM DOTS: A QUANTUM MONTE CARLO STUDY

2011 ◽  
Vol 25 (01) ◽  
pp. 119-130
Author(s):  
A. YILDIZ ◽  
S. ŞAKİROĞLU ◽  
Ü. DOĞAN ◽  
K. AKGÜNGÖR ◽  
H. EPİK ◽  
...  
Keyword(s):  
Quantum Dots ◽  
Monte Carlo ◽  
Ground State ◽  
Quantum Monte Carlo ◽  
Three Dimensional ◽  
Monte Carlo Study ◽  
Wave Functions ◽  
Monte Carlo Techniques ◽  
Oscillator Basis ◽  
Ground State Energies

A study of variational wave functions for calculation of the ground-state energies of excitons confined in a two-dimensional (2D) disc-like and three-dimensional (3D) spherical parabolic GaAs quantum dots (QDs) is presented. We have used four variational trial wave functions constructed as the harmonic-oscillator basis multiplied by different correlation functions. The proposed correlation function formed by including linear expansion in terms of Hylleraas-like coordinates to the Jastrow factor is able to capture nearly exactly the ground-state energies of 3D excitons, and it properly account for the results of 2D excitons. Quantum Monte Carlo techniques combined with the proposed wave function are a powerful tool for studying excitons in parabolic QDs.

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.

Analyzing Observed Composite Differences Across Groups

Methodology ◽  
2013 ◽  
Vol 9 (1) ◽  
pp. 1-12 ◽  
Author(s):  
Holger Steinmetz
Keyword(s):  
Monte Carlo ◽  
Structural Equation Modeling ◽  
Measurement Invariance ◽  
Structural Equation ◽  
Monte Carlo Study ◽  
Equation Modeling ◽  
Factor Loadings ◽  
Latent Mean Differences ◽  
Partial Invariance ◽  
Mean Differences

Although the use of structural equation modeling has increased during the last decades, the typical procedure to investigate mean differences across groups is still to create an observed composite score from several indicators and to compare the composite’s mean across the groups. Whereas the structural equation modeling literature has emphasized that a comparison of latent means presupposes equal factor loadings and indicator intercepts for most of the indicators (i.e., partial invariance), it is still unknown if partial invariance is sufficient when relying on observed composites. This Monte-Carlo study investigated whether one or two unequal factor loadings and indicator intercepts in a composite can lead to wrong conclusions regarding latent mean differences. Results show that unequal indicator intercepts substantially affect the composite mean difference and the probability of a significant composite difference. In contrast, unequal factor loadings demonstrate only small effects. It is concluded that analyses of composite differences are only warranted in conditions of full measurement invariance, and the author recommends the analyses of latent mean differences with structural equation modeling instead.

Detecting Between-Groups Heteroscedasticity in MMR: A Monte Carlo Study

2011 ◽  
Author(s):  
Patrick J. Rosopa ◽  
Amber N. Schroeder ◽  
Jessica Doll
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Study

Monte Carlo study of 50 nm-long single and dual-gate MODFETs: suppression of short-channel effects

1993 ◽  
Vol 3 (9) ◽  
pp. 1719-1728
Author(s):  
P. Dollfus ◽  
P. Hesto ◽  
S. Galdin ◽  
C. Brisset
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Study ◽  
Short Channel Effects ◽  
Short Channel ◽  
Channel Effects ◽  
Dual Gate
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