Related papers: From Data-Driven Models to Physical Insight: Vibra…
Conventional methods to calculate the thermodynamics of crystals evaluate the harmonic phonon spectra and therefore do not work in frequent and important situations where the crystal structure is unstable in the harmonic approximation, such…
Solid materials may appear static, but at the atomic scale they are in constant vibrational motion. These vibrations, described by phonons, govern many key material properties, including structural stability, mechanical strength, optical…
Anatomy is undergoing a renaissance driven by availability of large digital data sets generated by light microscopy. A central computational task is to map individual data volumes to standardized templates. This is accomplished by…
Atmospheric systems incorporating thermal dynamics must be stable with respect to both energy and entropy. While energy conservation can be enforced via the preservation of the skew-symmetric structure of the Hamiltonian form of the…
Entropy and free-energy estimation are key in thermodynamic characterization of simulated systems ranging from spin models through polymers, colloids, protein structure, and drug-design. Current techniques suffer from being model specific,…
The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered,…
We provide a theoretical framework for the prediction and interpretation of momentum dependent phonon spectra due to coherent inelastic scattering of electrons. We complete the approach with first principles lattice dynamics using periodic…
A question that is currently highly debated is whether the microcanonical entropy should be expressed as the logarithm of the phase volume (volume entropy, also known as the Gibbs entropy) or as the logarithm of the density of states…
Analytic continuation of numerical data obtained in imaginary time or frequency has become an essential part of many branches of quantum computational physics. It is, however, an ill-conditioned procedure and thus a hard numerical problem.…
Phononic materials (PMs) are periodic media that exhibit novel elastodynamic responses. While PMs have made progress in vibration-mitigation applications, recent studies have demonstrated the potential of PMs to passively and adaptively…
Atomic vibrations control all thermally activated processes in materials including diffusion, heat transport, phase transformations, and surface chemistry. Recent developments in monochromated, aberration-corrected scanning transmission…
Probing the spatially heterogeneous activity across scales is a major challenge in living matter. Energy injection at diverse length scales leads to mode coupling, inter-modal energy transfer, and entropy production. We demonstrate the…
For configurational changes of soft matter systems affected or caused by external hydrodynamic flow, we identify applied work, exchanged heat, and entropy change on the level of a single trajectory. These expressions guarantee invariance of…
Simulating electronic behavior in materials and devices with realistic large system sizes remains a formidable task within the $ab$ $initio$ framework due to its computational intensity. Here we show DeePTB, an efficient deep learning-based…
Considering viscous friction that varies spatially and temporally, the general expressions for entropy production, free energy, and entropy extraction rates are derived to a Brownian particle that walks in an overdamped and underdamped…
We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…
Batteries are critical for electrified transportation and aviation, yet thermodynamic understanding of electrode materials remains lacking, as indicated by the often-seen violation of the second law of thermodynamics of open-circuit voltage…
Since the internal temperature is less accessible than surface temperature, there is an urgent need to develop accurate and real-time estimation algorithms for better thermal management and safety. This work presents a novel framework for…
The efficiency of a feedback mechanism depends on the precision of the measurement outcomes obtained from the controlled system. Accordingly, measurement errors affect the entropy production in the system. We explore this issue in the…
The vibrational dynamics of adsorbate molecules in single-molecule junctions depend critically on the geometric structure and electronic interactions between molecule and substrate. Vibrations, excited mechanochemically or by external…