First‐row hydrides: Dissociation and ground state energies using quantum Monte Carlo

1996 ◽  
Vol 105 (17) ◽  
pp. 7573-7578 ◽  
Author(s):  
Arne Lüchow ◽  
James B. Anderson
Keyword(s):  
Monte Carlo ◽  
Ground State ◽  
Quantum Monte Carlo ◽  
Ground State Energies

Quantum Monte Carlo ground state energies for the singly charged ions from Li through Ar

2010 ◽  
Vol 133 (6) ◽  
pp. 064102 ◽  
Author(s):  
P. Maldonado ◽  
A. Sarsa ◽  
E. Buendía ◽  
F. J. Gálvez
Keyword(s):  
Monte Carlo ◽  
Ground State ◽  
Quantum Monte Carlo ◽  
Singly Charged ◽  
Charged Ions ◽  
Ground State Energies

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.

Quantum Monte Carlo ground state energies for the atoms Li through Ar

2009 ◽  
Vol 131 (4) ◽  
pp. 044115 ◽  
Author(s):  
E. Buendía ◽  
F. J. Gálvez ◽  
P. Maldonado ◽  
A. Sarsa
Keyword(s):  
Monte Carlo ◽  
Ground State ◽  
Quantum Monte Carlo ◽  
Ground State Energies

A survey on pure sampling in quantum Monte Carlo methods

2013 ◽  
Vol 91 (7) ◽  
pp. 505-510 ◽  
Author(s):  
Stuart M. Rothstein
Keyword(s):  
Monte Carlo ◽  
Ground State ◽  
Quantum Monte Carlo ◽  
Sampling Methods ◽  
Electrical Response ◽  
Distribution Functions ◽  
Monte Carlo Algorithm ◽  
Position Operator ◽  
Trial Solution ◽  
Mixed Distribution

The most commonly employed diffusion Monte Carlo algorithm and some of its variants afford a way to sample configuration space from a so-called “mixed distribution”, the product of an input trial solution to the Schrödinger equation for the ground state and its unknown exact solution. This mixed distribution is sufficient to compute the ground state energy and other properties represented by operators that commute with the Hamiltonian. These energy-related properties are exact, save for a small bias introduced by the input trial function’s incorrect exchange nodes, the so-called “fixed-node error”. However, properties represented by operators that commute with the position operator are also of interest. When calculated by sampling from the mixed distribution, these properties are much more strongly biased by the input trial function. Our objective is to review methods that allow sampling from the desired “pure” distribution, one that is unbiased except for the exchange node error. Thereby, one accurately calculates physical properties such as the dipole and other electrical moments, electrical response properties of molecules, and particle distribution functions for clusters. We survey the results of calculations that employ pure-sampling methods through what has been published in year 2012. Our review also touches on truly exact sampling methods.

scholarly journals Unconventional phase transitions in strongly anisotropic 2D (pseudo)spin systems

2018 ◽  
Vol 185 ◽  
pp. 08006
Author(s):  
Vitaly Konev ◽  
Evgeny Vasinovich ◽  
Vasily Ulitko ◽  
Yury Panov ◽  
Alexander Moskvin
Keyword(s):  
Magnetic Field ◽  
Monte Carlo ◽  
Phase Transitions ◽  
Ground State ◽  
Quantum Monte Carlo ◽  
Mean Field ◽  
Spin Systems ◽  
Field Approach ◽  
Generalized Mean

We have applied a generalized mean-field approach and quantum Monte-Carlo technique for the model 2D S = 1 (pseudo)spin system to find the ground state phase with its evolution under application of the (pseudo)magnetic field. The comparison of the two methods allows us to clearly demonstrate the role of quantum effects. Special attention is given to the role played by an effective single-ion anisotropy ("on-site correlation").

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