Ab initio and diffusion Monte Carlo study of uracil–water, thymine–water, cytosine–water, and cytosine–(water)2

2000 ◽  
Vol 2 (6) ◽  
pp. 1281-1290 ◽  
Author(s):  
Tanja van Mourik ◽  
David M. Benoit ◽  
Sarah L. Price ◽  
David C. Clary
Keyword(s):  
Monte Carlo ◽  
Ab Initio ◽  
Monte Carlo Study ◽  
Diffusion Monte Carlo ◽  
And Diffusion

Characterization of Ar[sub n]O[sup −] clusters from ab initio and diffusion Monte Carlo calculations

2003 ◽  
Vol 118 (6) ◽  
pp. 2748 ◽  
Author(s):  
Jacek Jakowski ◽  
Grzegorz Chałasiński ◽  
Joseph Gallegos ◽  
Mark W. Severson ◽  
M. M. Szczȩśniak
Keyword(s):  
Monte Carlo ◽  
Ab Initio ◽  
Diffusion Monte Carlo ◽  
Monte Carlo Calculations ◽  
And Diffusion

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 THERMODYNAMIC PROPERTIES OF A TRAPPED BOSE GAS: A DIFFUSION MONTE CARLO STUDY

2008 ◽  
Vol 22 (24) ◽  
pp. 4261-4273 ◽  
Author(s):  
S. DATTA
Keyword(s):  
Monte Carlo ◽  
Thermodynamic Properties ◽  
Temperature Variation ◽  
Quantum Monte Carlo ◽  
Chemical Potential ◽  
Monte Carlo Study ◽  
Bose Gas ◽  
Diffusion Monte Carlo ◽  
Frequency Shifts ◽  
Realistic Potential

We investigate the thermodynamic properties of a trapped Bose gas of Rb atoms interacting through a repulsive potential at low but finite temperature (kBT < μ < Tc) by Quantum Monte Carlo method based upon the generalization of Feynman-Kac method1-3 applicable to many-body systems at T=0 to finite temperatures. In this paper, we report temperature variation of condensation fraction, chemical potential, density profile, total energy of the system, release energy, frequency shifts and moment of inertia within the realistic potential model (Morse type) for the first time by diffusion Monte Carlo technique. The most remarkable success was in achieving the same trend in the temperature variation of frequency shifts as was observed in JILA4 for both m=2 and m=0 modes. For other things, we agree with the work of Giorgini et al.,5 Pitaevskii et al.6 and Krauth.7

scholarly journals Diffusion Monte Carlo study of O2 adsorption on single layer graphene

2019 ◽  
Vol 100 (7) ◽  
Author(s):  
Hyeondeok Shin ◽  
Ye Luo ◽  
Anouar Benali ◽  
Yongkyung Kwon
Keyword(s):  
Monte Carlo ◽  
Single Layer ◽  
Monte Carlo Study ◽  
Single Layer Graphene ◽  
Diffusion Monte Carlo ◽  
Layer Graphene ◽  
O2 Adsorption
Sign in / Sign up

Export Citation Format

Share Document