Noncovalent Interactions by Fixed-Node Diffusion Monte Carlo: Convergence of Nodes and Energy Differences vs Gaussian Basis-Set Size

2017 ◽  
Vol 13 (8) ◽  
pp. 3626-3635 ◽  
Author(s):  
Matúš Dubecký
Keyword(s):  
Monte Carlo ◽  
Noncovalent Interactions ◽  
Basis Set ◽  
Diffusion Monte Carlo ◽  
Set Size ◽  
Gaussian Basis Set ◽  
Fixed Node

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 Toward a systematic improvement of the fixed-node approximation in diffusion Monte Carlo for solids—A case study in diamond

2020 ◽  
Vol 153 (18) ◽  
pp. 184111
Author(s):  
Anouar Benali ◽  
Kevin Gasperich ◽  
Kenneth D. Jordan ◽  
Thomas Applencourt ◽  
Ye Luo ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Diffusion Monte Carlo ◽  
Systematic Improvement ◽  
Fixed Node

Diffusion Monte Carlo study of excitons and biexcitons in a mass-asymmetric electron–hole bilayer

2017 ◽  
Vol 19 (31) ◽  
pp. 20778-20785 ◽  
Author(s):  
Rajesh O. Sharma ◽  
L. K. Saini ◽  
Bhagwati Prasad Bahuguna
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Ground State ◽  
Monte Carlo Study ◽  
Diffusion Monte Carlo ◽  
Electron Hole ◽  
Bilayer System ◽  
System P ◽  
Diffusion Monte Carlo Method ◽  
Fixed Node

We employed the diffusion Monte Carlo method, under fixed node approximation, to investigate the various ground state properties of a mass-asymmetric electron–hole bilayer system.

scholarly journals Diffusion Monte Carlo Study of Electrons in Two-dimensional Layers

1996 ◽  
Vol 49 (1) ◽  
pp. 161 ◽  
Author(s):  
Francesco Rapisarda ◽  
Gaetano Senatore
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Study ◽  
Two Dimensions ◽  
Two Dimensional ◽  
Diffusion Monte Carlo ◽  
Intermediate Coupling ◽  
Particle Spacing ◽  
Large Coupling ◽  
Liquid Phases ◽  
Fixed Node

We investigate the phase diagram of electrons in two dimensions at T = 0 by means of accurate diffusion Monte Carlo simulations within the fixed-node approximation. At variance with previous studies, we find that in an isolated layer Slater-Jastrow nodes yield stability of the fully polarised fluid at intermediate coupling, before freezing into a triangular crystal sets in. We have also studied coupled layers of electrons and of electrons and holes. Preliminary results show that at large coupling, as two layers are brought together from infinity, inter-layer correlation first stabilises the crystalline phase at distances of the order of the in-plane inter-particle spacing. As the distance is further decreased the effect of correlation, as expected, turns into an enhanced screening, which disrupts the crystalline order in favour of liquid phases.

Sign in / Sign up

Export Citation Format

Share Document