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Accurate thermodynamic simulations of correlated fermions using path integral Monte Carlo (PIMC) methods are of paramount importance for many applications such as the description of ultracold atoms, electrons in quantum dots, and warm-dense…
Phonon anharmonicity is ubiquitous in real materials and is crucial for understanding thermal properties and phase stability. In this work, we show that anharmonic phonon modes can be obtained by maximizing their vibration stability during…
The motivation of this work is to get an additional insight into the irreversible energy dissipation on the quantum level. The presented examination procedure is based on the Feynman path integral method that is applied and widened towards…
The path integral molecular dynamics (PIMD) method provides a convenient way to compute the quantum mechanical structural and thermodynamic properties of condensed phase systems at the expense of introducing an additional set of…
We consider the quantum harmonic oscillator in contact with a finite temperature bath, modelled by the Caldeira-Leggett master equation. Applying periodic kicks to the oscillator, we study the system in different dynamical regimes between…
We study the heat statistics of a quantum Brownian motion described by the Caldeira-Leggett model. By using the path integral approach, we introduce a novel concept of the quantum heat functional along every pair of Feynman paths. This…
We present a study that addresses both the stationary properties of the energy current and quantum correlations in a three-mode chain subjected to Ohmic and super-Ohmic dissipa- tions. An extensive numerical analysis shows that the mean…
Developing new methods for the accurate and efficient calculations of real-time quantum correlation functions is deemed one of the most challenging problems of modern condensed matter theory. Many popular methods, such as centroid molecular…
At non-zero temperature classical systems exhibit statistical fluctuations of thermodynamic quantities arising from the variation of the system's initial conditions and its interaction with the environment. The fluctuating work, for…
Spectral analysis of the {\em adjoint} propagator in a suitable Hilbert space (and Lie algebra) of quantum observables in Heisenberg picture is discussed as an alternative approach to characterize infinite temperature dynamics of non-linear…
We investigate the energy distribution and quantum thermodynamics in periodically driven polaritonic systems in the stationary state at room temperature. Specifically, we consider an exciton strongly coupled to a harmonic oscillator and…
In the present paper we study the entanglement properties of thermal (a.k.a. Gibbs) states of quantum harmonic oscillator systems as functions of the Hamiltonian and the temperature. We prove the physical intuition that at sufficiently high…
The strongly coupled electron liquid provides a unique opportunity to study the complex interplay of strong coupling with quantum degeneracy effects and thermal excitations. To this end, we carry out extensive \textit{ab initio} path…
The ongoing discussion whether thermodynamic properties can be extracted from a (possibly approximate) quantum mechanical time evolution using time averages is fed with an instructive example. It is shown for the harmonic oscillator how the…
By use of the recently derived $universal$ discrete imaginary-time propagator of the harmonic oscillator, both thermodynamic and Hamiltonian energies can be given analytically, and evaluated numerically at each imaginary time step, for…
The boom of semiconductor quantum computing platforms created a demand for computer-aided design and fabrication of quantum devices. Path integral Monte Carlo (PIMC) can have an important role in this effort because it intrinsically…
We report on dynamical quantum transport simulations for realistic molecular devices based on an approximate formulation of time-dependent Density Functional Theory with open boundary conditions. The method allows for the computation of…
We consider a problem of description of quantum correlations and dispersions of subsystems of complex open systems. Based on our previous results we proposed a method to evaluate pure quantum contributions from total statistical…
The measurement of a quantum system becomes itself a quantum-mechanical process once the apparatus is internalized. That shift of perspective may result in different physical predictions for a variety of reasons. We present a model…
During the noisy intermediate-scale quantum (NISQ) era, quantum computational approaches refined to overcome the challenge of limited quantum resources are highly valuable. However, the accuracy of the molecular properties predicted by most…