206 citations · 944 across the 13 of their papers we have counts for
13 papers
Systematic reduction of sign errors in many-body calculations of atoms and molecules
Michal Bajdich, Murilo L. Tiago, Randolph Q. Hood +2
The self-healing diffusion Monte Carlo algorithm (SHDMC) [Phys. Rev. B {\bf 79}, 195117 (2009), {\it ibid.} {\bf 80}, 125110 (2009)] is shown to be an accurate and robust method fo…
Many-body electronic structure and Kondo properties of cobalt-porphyrin molecules
Luis G. G. V. Dias da Silva, Murilo L. Tiago, Sergio E. Ulloa +2
We use a combination of first principles many-body methods and the numerical renormalization-group technique to study the Kondo regime of cobalt-porphyrin compounds adsorbed on a C…
Controlling the gap of fullerene microcrystals by applying pressure: the role of many-body effects
Murilo L. Tiago, Fernando A. Reboredo
We studied theoretically the optical properties of C fullerene microcrystals as a function of hydrostatic pressure with first-principles many-body theories. Calculations of…
In search of a structural model for a thiolate-protected Au38 cluster
De-en Jiang, Weidong Luo, Murilo L. Tiago +1
The structure of thiolate-protected gold cluster Au38(SR)24 has not been determined experimentally and the best available signature is its measured optical spectrum. Using this sig…
Neutral and charged excitations in carbon fullerenes from first-principles many-body theories
Murilo L. Tiago, P. R. C. Kent, Randolph Q. Hood +1
We investigate the accuracy of first-principles many-body theories at the nanoscale by comparing the low energy excitations of the carbon fullerenes C_20, C_24, C_50, C_60, C_70, a…
Optical spectra and exchange-correlation effects in molecular crystals
Na Sai, Murilo L. Tiago, James R. Chelikowsky +1
We report first-principles GW-Bethe Salpeter Equation and Quantum Monte Carlo calculations of the optical and electronic properties of molecular and crystalline rubrene (CH$…