scholarly journals A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface

2017 ◽  
Vol 146 (20) ◽  
pp. 204108 ◽  
Author(s):  
Theodoros Tsatsoulis ◽  
Felix Hummel ◽  
Denis Usvyat ◽  
Martin Schütz ◽  
George H. Booth ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Quantum Chemistry ◽  
Quantum Monte Carlo ◽  
Monte Carlo Techniques ◽  
Adsorption Of Water

scholarly journals Quantum Monte Carlo tunneling from quantum chemistry to quantum annealing

2017 ◽  
Vol 96 (13) ◽  
Author(s):  
Guglielmo Mazzola ◽  
Vadim N. Smelyanskiy ◽  
Matthias Troyer
Keyword(s):  
Monte Carlo ◽  
Quantum Chemistry ◽  
Quantum Monte Carlo ◽  
Quantum Annealing

scholarly journals STRUCTURE AND SPECTROSCOPY OF DOPED HELIUM CLUSTERS USING QUANTUM MONTE CARLO TECHNIQUES

2003 ◽  
Vol 17 (28) ◽  
pp. 5267-5277 ◽  
Author(s):  
ALEXANDRA VIEL ◽  
K. BIRGITTA WHALEY
Keyword(s):  
Monte Carlo ◽  
Quantum Monte Carlo ◽  
Fluid Model ◽  
Direct Determination ◽  
Rotational Constant ◽  
Excitation Energies ◽  
Monte Carlo Techniques ◽  
Monte Carlo Studies ◽  
Two Fluid Model ◽  
Two Fluid

We present a comparative study of the rotational characteristics of various molecule-doped 4 He clusters using quantum Monte Carlo techniques. The theoretical conclusions obtained from both zero and finite temperature Monte Carlo studies confirm the presence of two different dynamical regimes that correlate with the magnitude of the rotational constant of the molecule, i.e. fast or slow rotors. For a slow rotor, the effective rotational constant for the molecule inside the helium droplet can be determined by a microscopic two-fluid model in which helium densities computed by path integral Monte Carlo are used as input, as well as by direct computation of excited energy levels. For a faster rotor, the conditions for application of the two-fluid model for dynamical analysis are usually not fulfilled and the direct determination of excitation energies is then mandatory. Quantitative studies for three molecules are summarised, showing in each case excellent agreement with experimental results.

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.

scholarly journals Bulk and surface energetics of crystalline lithium hydride: Benchmarks from quantum Monte Carlo and quantum chemistry

2010 ◽  
Vol 82 (16) ◽  
Author(s):  
S. J. Binnie ◽  
S. J. Nolan ◽  
N. D. Drummond ◽  
D. Alfè ◽  
N. L. Allan ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Quantum Chemistry ◽  
Quantum Monte Carlo ◽  
Lithium Hydride ◽  
Surface Energetics
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