Related papers: Reciprocal space temperature-dependent phonons met…

The renormalization of electronic eigenenergies due to electron-phonon coupling is sizable in many materials with light atoms. This effect, often neglected in ab-initio calculations, can be computed using the perturbation-based…

The temperature-dependent effective potential (TDEP) method for anharmonic phonon dispersion is generalized to the full potential case by combining with path integral formalism. This extension naturally resolves the intrinsic difficulty in…

We develop a first-principles theory of phonon-assisted optical absorption in semiconductors and insulators which incorporates the temperature dependence of the electronic structure. We show that the Hall-Bardeen-Blatt theory of indirect…

We report first-principles calculations of the phonon dispersion spectrum, thermal expansion, and heat capacity of uranium dioxide. The so-called direct method, based on the quasiharmonic approximation, is used to calculate the phonon…

We introduce an approach to determining the required waveforms to coherently control the optical energy localization in plasmonic nanosystems. This approach is based on the impulsive localized excitation of the nanosystem and time reversal…

We propose a novel method for renormalization group improvement of thermally resummed effective potential. In our method, $\beta$-functions are temperature dependent as a consequence of the divergence structure in resummed perturbation…

Stochastic Langevin dynamics has been traditionally used as a tool to describe non-equilibrium processes. When utilized in systems with collective modes, traditional Langevin dynamics relaxes all modes indiscriminately, regardless of their…

We apply adaptive feedback for the partial refrigeration of a mechanical resonator, i.e. with the aim to simultaneously cool the classical thermal motion of more than one vibrational degree of freedom. The feedback is obtained from a neural…

We propose a method, Temperature Integration, which allows an efficient calculation of free energy differences between two systems of interest, with the same degrees of freedom, which may have rough energy landscapes. The method is based on…

We present an efficient perturbative method to obtain both static and dynamic polarizabilities and hyperpolarizabilities of complex electronic systems. This approach is based on the solution of a frequency dependent Sternheimer equation,…

The molecular dynamics method is applied to simulate the recrystallization of an amorphous/crystalline silicon interface. The atomic structure of the amorphous material is constructed with the method of Wooten, Winer, and Weaire. The…

Atomistic simulations of thermodynamic properties of magnetic materials rely on an accurate modelling of magnetic interactions and an efficient sampling of the high-dimensional spin space. Recent years have seen significant progress with a…

We propose an effective phonon treatment in one dimensional momentum-conserved lattice system with asymmetric interparticle interaction potentials. Our strategy is to divide the potential into two segments by the zero-potential point, and…

Recently, Zacharias et al [Phys. Rev. Lett. 115, 177401 (2015)] developed a new ab initio theory of temperature-dependent optical absorption spectra and band gaps in semiconductors and insulators. In that work the zero-point renormalization…

Phononic (thermal) devices are studied such as thermal diode, thermal transistors, thermal logic gates, and thermal memories. However, the thermal resistor has not been demonstrated yet. Here, we propose an instantaneously adjustable…

We provide a comprehensive solution to the lattice dynamics problem in the two dimensional Holstein model at finite electron density and finite temperature. We work in the physically relevant adiabatic regime and vary the electron-phonon…

Heat transport can be modelled with a variety of approaches in real space (using molecular dynamics) or in reciprocal space (using the Boltzmann transport equation). Employing two conceptually different approaches of each type, we study…

We study the stationary dynamics of an active interacting Brownian particle system. We measure the violations of the fluctuation dissipation theorem, and the corresponding effective temperature, in a locally resolved way. Quite naturally,…

Using normalizing flows and reweighting, Boltzmann Generators enable equilibrium sampling from a Boltzmann distribution, defined by an energy function and thermodynamic state. In this work, we introduce Thermodynamic Interpolation (TI),…

Using the gauge-gravity duality, we argue that for a certain class of out-of-equilibrium steady-state systems in contact with a thermal background at a given temperature, the macroscopic physics can be captured by an effective thermodynamic…