Quantum thermal bath (QTB) simulations reproduce statistical nuclear quantum effects via a Langevin equation with a colored random force. Although this approach has proven efficient for a variety of chemical and condensed-matter problems, the QTB, as many ...
To be able to simulate activated heterogeneously catalyzed reactions on the edge and corner sites of nanoparticles, a method for calculating accurate activation barriers for the reactions is required. We have recently demonstrated that a semiempirical spec ...
Spin systems with strong magnetic interactions might remain disordered avoiding conventional magnetic long-range ordering due to zero-point quantum fluctuations, and supporting a Quantum Spin Liquid (QSL) state. Long-range quantum entanglement in QSLs prom ...
Symmetry breaking across phase transitions often causes changes in selection rules and emergence of optical modes which can be detected via spectroscopic techniques or generated coherently in pump-probe experiments. In second-order or weakly first-order tr ...
The nested sampling algorithm has been shown to be a general method for calculating the pressure-temperature-composition phase diagrams of materials. While the previous implementation used single-particle Monte Carlo moves, these are inefficient for conden ...
Revealing the emergence and the dynamics of collective excitations in complex matter is a subject of pivotal importance, as it provides insight into the strength and spatial distribution of interactions and correlations. At the same time, collectivity lies ...
We investigate the occurrence of a phase transition, characterized by the spontaneous breaking of a discrete symmetry, in a driven-dissipative Bose-Hubbard lattice in the presence of two-photon coherent driving. The driving term does not lift the original ...
Magnetic properties of AMoOPO4Cl (A=K,Rb) with Mo5+ ions in the 4d1 electronic configuration are investigated by magnetization, heat capacity, and nuclear magnetic resonance (NMR) measurements on single crystals, combined with powder neutron diffraction ex ...
The crystal structures of silver(I) sulphate, Ag2SO4, have been investigated as a function of temperature. A main feature is the phase transition from the low-temperature ordered phase, F ddd, to the high-temperature disordered phase, P63/mmc. In particula ...
