Related papers: Probing anharmonic phonons by quantum correlators:…
Phonon-assisted electronic tunnelings through a vibrating quantum dot embedded between normal and superconducting leads are studied in the Kondo regime. In such a hybrid device, with the bias applied to the normal lead, we find a series of…
One of the primary challenges prohibiting demonstrations of practical quantum advantages for near-term devices amounts to excessive measurement overheads for estimating relevant physical quantities such as ground state energies. However,…
We study inelastic vibration-assisted charge transfer effects in two-site molecular junctions, focusing on signatures of vibrational anharmonicity on the electrical characteristics and the thermoelectric response of the junction. We…
An importance sampling method based on Generalized Feynman-Kac method has been used to calculate the mean values of quantum observables from quantum correlation functions for many body systems both at zero and finite temperature.…
A theory of superconductivity is presented where the effect of anharmonicity, as entailed in the acoustic, or optical, phonon damping, is explicitly considered in the pairing mechanism. The gap equation is solved including diffusive…
Using harmonic and anharmonic force constants extracted from density-functional calculations within a supercell, we have developed a relatively simple but general method to compute thermodynamic and thermal properties of any crystal. First,…
In conventional \textit{ab initio} methodologies, phonons are calculated by solving equations of motion involving static interatomic force constants and atomic masses. The Born-Oppenheimer approximation, where all electronic degrees of…
The phonon spectra of solids, described through the measurable vibrational density of states (VDOS), provide a wealth of information about the underlying atomic structure and bonding, and they determine fundamental macroscopic properties…
The quantum correlation between microwave modes in an RF electronic circuit is analyzed and studied. An open quantum system operating at 4.2 K is designed in which InP HEMT as the nonlinear component couples two external oscillators to each…
We introduce a general approach for the simulation of quantum vibrational states of (symmetric and asymmetric) double-well potentials in molecules and materials for thermodynamic and spectroscopic applications. The method involves solving…
Ab initio molecular dynamics (AIMD) is a powerful tool to predict properties of molecular and condensed matter systems. The quality of this procedure is based on accurate electronic structure calculations. The development of quantum…
Ultrafast, time-resolved spectroscopies enable the direct observation of non-equilibrium processes in condensed-phase systems and have revealed key insights into energy transport, hydrogen-bond dynamics, and vibrational coupling. While ab…
Anharmonic effects are widely believed to be the primary cause of the overestimation of superconducting transition temperatures of yttrium hydrides YH$_6$ and YH$_9$ in theoretical predictions. However, prior studies indicate that…
We introduce a quantum information analysis of vibrational wave functions to understand complex vibrational spectra of molecules with strong anharmonic couplings and vibrational resonances. For this purpose, we define one- and two-modal…
The interplay between vibrational modes and Kondo physics is a fundamental aspect of transport properties of correlated molecular conductors. We present theoretical results for a single molecule in the Kondo regime connected to left and…
The emission spectra of many pi-conjugated polymers and oligomers contain side-band replicas with apparent frequencies that do not match the Raman active mode frequencies. Using a time dependent model we show that in such many mode systems,…
Molecular vibrations play a critical role in the charge transport properties of weakly van der Waals bonded organic semiconductors. To understand which specific phonon modes contribute most strongly to the electron-phonon coupling and…
The aim of this review is to develop the kinetic theory of phonons in classical particle chains to a point which allows comparing the kinetic theory of normally conducting chains, with an anharmonic pinning potential, to the kinetic theory…
As a step towards a more realistic modeling of vibrations in single-molecule devices, we investigate the effects of charge-dependent vibrational frequencies and anharmonic potentials on electronic transport. For weak phonon relaxation, we…
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…