286 citations · 1.2k across the 46 of their papers we have counts for
46 papers
Coupled-cluster study of dynamic Jahn-Teller effect in a W antifluorite
Teruki Matsuzaki, Liviu F. Chibotaru, Maristella Alessio +1
In correlated insulators, the interplay among coexisting charge, spin, orbital, and lattice degrees of freedom gives rise to rich quantum phenomena, while unraveling the interplay…
Coupled-cluster approach to vibronic effects in resonant inelastic x-ray scattering of quantum materials: Application to a rhenium oxide
Teruki Matsuzaki, Liviu F. Chibotaru, Maristella Alessio +1
First-principles analysis of the spectroscopic signatures of correlated quantum materials poses significant challenges due to the interplay between spin-orbit and vibronic coupling…
Breakdown of broken-symmetry approach to exchange interaction
Naoya Iwahara, Zhishuo Huang, Akseli Mansikkamäki +1
Broken-symmetry (BS) approaches are widely employed to evaluate Heisenberg exchange parameters, primarily in combination with DFT calculations. For many magnetic materials, BS-DFT…
New tool for extraction of Os Mössbauer parameters with biologically relevant detection sensitivity
Iryna Stepanenko, Zhishuo Huang, Liviu Ungur +8
A large number of osmium complexes with osmium in different oxidation states (II, III, IV, VI) have been reported recently to exhibit good antiproliferative activity in cancer cell…
First-principles derivation of elastic interaction between Jahn-Teller centers in crystals via lattice Green's functions
Zhishuo Huang, Naoya Iwahara, Liviu F. Chibotaru
Jahn-Teller (JT) systems with strong and intermediate vibronic coupling are described in terms of local JT active vibrational modes. In JT crystals, the elastic interaction of thes…
Dissipative Landau-Zener transition with decoherence rate
Le Tuan Anh Ho, Liviu Ungur, Liviu F. Chibotaru
An innovative microscopic model with a minimal number of parameters: tunneling splitting gap, external field sweeping velocity, and decoherence rate is used to describe dynamics of…