相关论文: High-Throughput Computation of Anharmonic Low-Freq…

We study beating of a probe field with a time-varying susceptibility in a coherently prepared Raman medium. We consider the general case of an arbitrary variation of susceptibility, which corresponds to a superposition of an arbitrary…

Many modern engineering structures exhibit nonlinear vibration. Characterizing such vibrations efficiently is critical to optimizing designs for reliability and performance. For linear systems, steady-state vibration occurs only at the…

Exquisite sensitivities are a prominent advantage of quantum sensors. Ramsey sequences allow precise measurement of direct current fields, while Hahn-echo-like sequences measure alternating current fields. However, the latter are restrained…

We conduct experiments on two-dimensional packings of colloidal thermosensitive hydrogel particles whose packing fraction can be tuned above the jamming transition by varying the temperature. By measuring displacement correlations between…

An overview of theories related to vibrational energy relaxation (VER) in proteins is presented. VER of a selected mode in cytochrome c is studied using two theoretical approaches. One is the equilibrium simulation approach with quantum…

Modern engineering structures exhibit nonlinear vibration behavior as designs are pushed to reduce weight and energy consumption. Of specific interest here, joints in assembled structures introduce friction, hysteresis, and unilateral…

Understanding mechanisms for energy dissipation from nanoparticles in contact with large samples is a central problem in describing friction microscopically. Calculation of the reduced density matrix appears to be the most suitable metho to…

Ensuring a satisfactory statistical convergence of anharmonic thermodynamic properties requires sampling of many atomic configurations, however the methods to obtain those necessarily produce correlated samples, thereby reducing the…

High-level vibrational calculations have been used to investigate anharmonicity in a wide variety of materials using density-functional-theory (DFT) methods. We have developed a new and efficient approach for describing strongly-anharmonic…

Folding and aggregation of proteins, the interaction between proteins and membranes, as well as the adsorption of organic soft matter to inorganic solid substrates belong to the most interesting challenges in understanding structure and…

Fr\"ohlich discovered the remarkable condensation of polar vibrations into the lowest frequency mode when the system is pumped externally. For a full understanding of the Fr\"ohlich condensate one needs to go beyond the mean field level to…

Conformational dynamics of biomolecules are of fundamental importance for their function. Single-molecule F\"orster Resonance Energy Transfer (smFRET) is a powerful approach to inform on the structure and the dynamics of labeled molecules.…

We describe a theoretical and computational approach to calculate the vibrational, elastic, and thermal properties of materials from the low-temperature quantum regime to the high-temperature anharmonic regime. This approach is based on…

Conducting precise electronic-vibrational dynamics simulations of molecular systems poses significant challenges when dealing with realistic environments composed of numerous vibrational modes. Here, we introduce a technique for the…

Protein folding is a universal process, very fast and accurate, which works consistently (as it should be) in a wide range of physiological conditions. The present work is based on three premises, namely: ($i$) folding reaction is a process…

The low-frequency range of vibrational spectra is sensitive to collective vibrations of the lattice. In molecular crystals, it can be decisive to identify the structure of different polymorphs, and in addition, it plays an important role on…

Harmonic calculations based on density-functional theory are generally the method of choice for the description of phonon spectra of metals and insulators. The inclusion of anharmonic effects is, however, delicate as it relies on…

Normal modes provide a fundamental basis for understanding crucial properties of solids, such as the thermal conductivity, the heat capacity and the sound propagation. While the normal modes are excellently described by plane waves in…

We study the properties of a nano-electromechanical system in the coherent regime, where the electronic and vibrational time scales are of the same order. Employing a master equation approach, we obtain the stationary reduced density matrix…

An interferometric technique is proposed for determining the spatial forms of the individual degrees of freedom through which a many body system can absorb energy from its environment. The method separates out the coherent excitations…