Related papers: Anharmonic Lattice Dynamics from Vibrational Dynam…
For reliable and efficient inclusion of electron-electron correlation effects in nanosystems we propose a combined density-functional-theory/nonhomogeneous dynamical-mean-field-theory (DFT + DMFT) approach which employs an approximate…
The dynamical fluctuations in approaches such as dynamical mean-field theory (DMFT) allow for the self-consistent optimization of a local fragment, hybridized with a true correlated environment. We show that these correlated environmental…
We compute the phonon dispersion, density of states, and the Gr\"uneisen parameters of bulk palladium in the combined density functional theory (DFT) and dynamical mean-field theory (DMFT). We find good agreement with experimental results…
Vibrational dynamics governs the fundamental properties of molecular crystals, shaping their thermodynamics, mechanics, spectroscopy, and transport phenomena. However desirable, the first-principles calculation of solid-state vibrations,…
We demonstrate an algebraic construction of frequency-dependent bath orbitals which can be used in a robust and rigorously self-consistent DMFT-like embedding method, here called $\omega-$DMFT, suitable for use with Hamiltonian-based…
Density Functional Theory (DFT) is a powerful and accurate tool exploited in Nuclear Physics to investigate the ground-state and some collective properties of nuclei along the whole nuclear chart. Models based on DFT are, however, not…
We study the non-equilibrium diffusion dynamics of supersonic lattice solitons in a classical chain of atoms with nearest-neighbor interactions coupled to a heat bath. As a specific example we choose an interaction with cubic anharmonicity.…
Electronic friction-Langevin dynamics (EF-LD) provides an efficient framework for capturing nonadiabatic effects at solid surfaces, with particular relevance to electrochemistry and molecular electronics. In this work, we investigate…
We study magnetic phases of two-component mixtures of ultracold fermions with repulsive interactions in optical lattices in the presence of both hopping and population imbalance by means of dynamical mean-field theory (DMFT). It is shown…
We implement the recently developed influence functional matrix product states approach as impurity solver in equilibrium and nonequilibrium dynamical mean field theory (DMFT) calculations of the single-band Hubbard model. The method yields…
Mean-field theories have proven to be efficient tools for exploring diverse phases of matter, complementing alternative methods that are more precise but also more computationally demanding. Conventional mean-field theories often fall short…
Dynamical Mean-Field Theory (DMFT) replaces the many-body dynamical problem with one for a single degree of freedom in a thermal bath whose features are determined self-consistently. By focusing on models with soft disordered $p$-spin…
An atomic-orbital basis set framework is presented for carrying out velocity- gauge real-time time-dependent density functional theory (TDDFT) simulations in periodic systems employing range-separated hybrid functionals. Linear optical…
Variational quantum algorithms offer a promising framework for solving eigenvalue problems on near-term quantum hardware, yet their applicability beyond electronic structure calculations remains relatively unexplored. In this work, we…
In the context of the Holstein polaron problem it is shown that the dynamical mean field theory (DMFT) corresponds to the summation of a special class of local diagrams in the skeleton expansion of the self-energy. In the real space…
We provide a review of recently-develop dynamical mean-field theory (DMFT) approaches to the general problem of strongly correlated electronic systems with disorder. We first describe the standard DMFT approach, which is exact in the limit…
Recent experiments suggest that atomic disordering dynamics are more universal than conventional coherent processes in photoinduced phase transitions (PIPTs), yet its mechanism remains unclear. Using real-time time-dependent density…
A recently developed dynamic mean-field theory for disordered spins (spinDMFT) is shown to capture the spin dynamics of nuclear spins very well. The key quantities are the spin autocorrelations. In order to compute the free induction decay…
We solve the nonequilibrium dynamical mean-field theory (DMFT) using matrix product states (MPS). This allows us to treat much larger bath sizes and by that reach substantially longer times (factor $\sim$ 2 -- 3) than with exact…
The exposure to intense electromagnetic radiation can induce distortions and symmetry breaking in the crystal structure of solids, providing a route for the all-optical control of their properties. In this manuscript, we formulate a unified…