Related papers: Truncating the memory time in nonequilibrium DMFT …
The real-time dynamics of the Fermi-Hubbard model, driven out of equilibrium by quenching or ramping the interaction parameter, is studied within the framework of the nonequilibrium self-energy functional theory. A dynamical impurity…
This work deals with the efficient numerical solution of the time-fractional heat equation discretized on non-uniform temporal meshes. Non-uniform grids are essential to capture the singularities of "typical" solutions of time-fractional…
Ab initio modeling of molecular electronics is nowadays routinely performed by combining the Density Functional Theory (DFT) and Nonequilibrium Green function (NEGF) techniques. This method has its roots in the current formula given by Meir…
Time-dependent (TD) density functional theory (TDDFT) promises a numerically tractable account of many-body electron dynamics provided good simple approximations are developed for the exchange-correlation (XC) potential functional (XCPF).…
Heating, Ventilation, and Air Conditioning (HVAC) is a major electricity end-use with a substantial potential for providing grid services, such as demand response. Harnessing this flexibility requires accurate modeling of the thermal…
We propose a method for estimating smooth real-frequency self-energy in the dynamical mean-field theory with the finite-temperature exact diagonalization (DMFT-ED). One of the benefits of DMFT-ED calculations is that one can obtain…
We study the consequences of adopting the memory dependent, non-Markovian, physics with the memory-less over-damped approximation usually employed to investigate Brownian particles. Due to the finite correlation time scale associated with…
The projection-based wave function (WF)-in-DFT embedding enables an efficient description of both the energetics and properties of large and complex chemical systems, with accuracy exceeding that of pure DFT. Recently, we have proposed…
We investigate the onset of a not-decaying asymptotic behavior of temporal magnetic correlations in the Hubbard model in infinite dimensions. This long-term memory feature of dynamical spin correlations can be precisely quantified by…
We study the relaxation dynamics of an extended Fermi-Hubbard chain with a strong Wannier-Stark potential tilt coupled to a bath. When the system is subjected to dephasing noise, starting from a pure initial state the system's total von…
We investigate the nonequilibrium dynamics of a laser-pumped two-dimensional spinless Holstein model within a semiclassical framework, focusing on the melting and recovery of long-range charge-density-wave order. Accurately describing this…
We present novel methods implemented within the non-equilibrium Green function code (NEGF) transiesta based on density functional theory (DFT). Our flexible, next-generation DFT-NEGF code handles devices with one or multiple electrodes…
Exact diagonalization (ED) of small model systems gives the thermodynamics of spin chains or quantum cell models at high temperature $T$. Density matrix renormalization group (DMRG) calculations of progressively larger systems are used to…
Solutions to the nuclear many-body problem rely on effective interactions, and in general effective operators, to take into account effects not included in calculations. These include effects due to the truncation to finite model spaces…
In the framework of quantum thermodynamics, we propose a method to quantitatively describe thermodynamic quantities for out-of-equilibrium interacting many-body systems. The method is articulated in various approximation protocols which…
Symmetry-breaking order at low temperatures is often accompanied by slow relaxation dynamics, due to diverging free-energy barriers arising from interfaces between different ordered states. Here, we extend this correspondence to classical…
Stimuli-responsive macromolecules display large conformational changes during their dynamics, sometimes switching states, and are an integral property for the development of soft functional materials. Here, we introduce a mean-field…
We study optimal control strategies to optimize the relaxation rate towards the fixed point of a quantum system in the presence of a non-Markovian dissipative bath. Contrary to naive expectations that suggest that memory effects might be…
This work describes a novel simulation approach that combines machine learning and device modelling simulations. The device simulations are based on the quantum mechanical non-equilibrium Greens function (NEGF) approach and the machine…
We introduce a neural network impurity solver for real-frequency DMFT that employs a multihead cross-attention mechanism to map hybridization functions to spectral functions, conditioned on impurity parameters. Trained on high-quality MPS…