Computer Science Applications; Physical and Theoretical Chemistry
Abstract :
[en] Scanning tunneling microscopy (STM) and spectroscopy probe the local density of states of single molecules electrically insulated from the substrate. The experimental images, although usually interpreted in terms of single-particle molecular orbitals, are associated with quasiparticle wave functions dressed by the whole electron-electron interaction. Here we propose an ab initio approach based on quantum Monte Carlo to calculate the quasiparticle wave functions of molecules. Through the comparison between Monte Carlo wave functions and their uncorrelated Hartree-Fock counterparts we visualize the electronic correlation embedded in the simulated STM images, highlighting the many-body features that might be observed.
Disciplines :
Physics
Author, co-author :
BARBORINI, Matteo ; University of Luxembourg > Faculty of Science, Technology and Medicine (FSTM) > HPC Platform ; CNR-NANO, Via Campi 213/a, 41125 Modena, Italy
Sorella, Sandro; Scuola Internazionale Superiore di Studi Avanzati (SISSA) and CNR-IOM Democritos National Simulation Center, via Bonomea 265, 34136 Trieste, Italy
Rontani, Massimo; CNR-NANO, Via Campi 213/a, 41125 Modena, Italy
Corni, Stefano; CNR-NANO, Via Campi 213/a, 41125 Modena, Italy
External co-authors :
yes
Language :
English
Title :
Correlation Effects in Scanning Tunneling Microscopy Images of Molecules Revealed by Quantum Monte Carlo.
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