Related papers: Probing anharmonic phonons by quantum correlators:…
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…
We apply the effective potential analytic continuation (EPAC) method to one-dimensional asymmetric potential systems to obtain the real time quantum correlation functions at various temperatures. Comparing the EPAC results with the exact…
Using the Nikiforov-Uvarov (NU) method, the energy levels and the wave functions of an electron confined in a two-dimensional (2D) pseudoharmonic quantum dot are calculated under the influence of temperature and an external magnetic field…
We show that a quantum phase transition can occur in a phonon system in the presence of dislocations. Due to the competing nature between the topological protection of the dislocation and anharmonicity, phonons can reach a quantum critical…
We study the effects of anharmonicity on the physics of the Holstein model, which describes the coupling of itinerant fermions and localized quantum phonons, by introducing a quartic term in the phonon potential energy. We find that the…
The path integral formalism is applied to derive the full partition function of a generalized Su-Schrieffer-Heeger Hamiltonian describing a particle motion in a bath of oscillators. The electronic correlations are computed versus…
We examine anharmonic contributions to the optical phonon modes in bulk $T_d$-MoTe$_2$ through temperature-dependent Raman spectroscopy. At temperatures ranging from 100 K to 200 K, we find that all modes redshift linearly with temperature…
We present a quantum algorithm for calculating the vibronic spectrum of a molecule, a useful but classically hard problem in chemistry. We show several advantages over previous quantum approaches: vibrational anharmonicity is naturally…
Based on thermodynamic principles, we derive expressions quantifying the non-harmonic vibrational behavior of materials, which are rigorous yet easily evaluated from experimentally available data for the thermal expansion coefficient and…
Recent investigations have demonstrated that multi-phonon scattering processes substantially influence the thermal conductivity of materials, posing significant computational challenges for classical simulations as the complexity of phonon…
Realizing quantum mechanical behavior in micro- and nanomechanical resonators has attracted continuous research effort. One of the ways for observing quantum nature of mechanical objects is via the mechanism of phonon blockade. Here, we…
We present a methodology for computing vibrationally and time-resolved pump-probe spectra, which takes into account all vibrational degrees of freedom and is based on the combination of the thawed Gaussian approximation with on-the-fly ab…
Anharmonic lattice vibrations govern the thermal dynamics in materials and present how the atoms interact and how they conduct heat. An indepth understanding of the microscopic mechanism of phonon anharmonicity in condensed systems is…
We theoretically describe the weak measurement of a two-level system (qubit) and quantify the degree to which such a qubit measurement has a quantum non-demolition (QND) character. The qubit is coupled to a harmonic oscillator which…
Phonon densities of states (DOS) of bcc $\alpha$-$^{57}$Fe were measured from room temperature through the 1044K Curie transition and the 1185K fcc $\gamma$-Fe phase transition using nuclear resonant inelastic x-ray scattering. At higher…
Theoretical frameworks used to qualitatively and quantitatively describe nuclear dynamics in solids are often based on the harmonic approximation. However, this approximation is known to become inaccurate or to break down completely in many…
We use vibrational dynamical mean-field theory (VDMFT) to study the vibrational structure of type-I clathrate solids, specifically X$_8$Ga$_{16}$Ge$_{30}$, where X=Ba,Sr. These materials are cage-like chemical structures hosting loosely…
We study heat conduction in one dimensional (1D) anharmonic lattices analytically and numerically by using an effective phonon theory. It is found that every effective phonon mode oscillates quasi-periodically. By weighting the power…
A multilevel approach to sample the potential energy surface in a path integral formalism is proposed. The purpose is to reduce the required number of ab initio evaluations of energy and forces in ab initio path integral molecular dynamics…
A quantum measurement model based upon restricted path-integrals allows us to study measurements of generalized position in various one-dimensional systems of phenomenological interest. After a general overview of the method we discuss the…