Related papers: Extracting vibrational anharmonicities from short …
While the vibrational thermodynamics of materials with small anharmonicity at low temperatures has been understood well based on the harmonic phonons approximation; at high temperatures, this understanding must accommodate how phonons…
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…
Understanding how the effectiveness of natural photosynthetic energy harvesting systems arises from the interplay between quantum coherence and environmental noise represents a significant challenge for quantum theory. Recently it has begun…
We expand iterative numerically-exact influence functional path-integral tools and present a method capable of following the nonequilibrium time evolution of subsystems coupled to multiple bosonic and fermionic reservoirs simultaneously.…
Determining the vibrational structure of a molecule is central to fundamental applications in several areas, from atmospheric science to catalysis, fuel combustion modeling, biochemical imaging, and astrochemistry. However, when significant…
We study energy transport in a chain of quantum harmonic and anharmonic oscillators where the anharmonicity is induced by interaction between local vibrational states of the chain. Using adiabatic elimination and numerical simulations with…
Vibrational energy transfer of the amide I mode of N-methylacetamide (NMA) is studied theoretically using the vibrational configuration interaction method. A quartic force field of NMA is constructed at the B3LYP/6-31G+(d) level of theory…
We aim to automatize the identification of collective variables to simplify and speed up enhanced sampling simulations of conformational dynamics in biomolecules. We focus on anharmonic low-frequency vibrations that exhibit fluctuations on…
A general theory of electronic excitations in aggregates of molecules coupled to intramolecular vibrations and the harmonic environment is developed for simulation of the third-order nonlinear spectroscopy signals. The model is applied in…
We present a simple and efficient method to incorporate anharmonic effects in the vibrational \textcolor{black}{analyses} of molecules within density functional theory (DFT) calculations. This approach is closely related to the traditional…
This article covers few selected aspects of quantum theory of molecular rotations and vibrations. Triatomic molecules are the simplest systems, which show qualitative characteristics of larger polyatomic molecules. On the minimal example of…
Current simulations of ultraviolet-visible absorption lineshapes, and dynamics of condensed phase systems, largely adopt a harmonic description to model vibrations. Often, this involves a model of displaced harmonic oscillators that have…
Understanding the vibrational and thermal properties of amorphous solids is one of the most discussed and long-standing issues in condensed matter physics. Recent works have made significant steps towards understanding harmonic vibrational…
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,…
At room temperature, low frequency vibrations at far-infrared frequencies are thermally excited ($k_B T > h \nu$) and not restricted to harmonic fluctuations around a single potential energy minimum. For folded proteins, these intrinsically…
The very good performance of modern density functional theory for molecular geometries and harmonic vibrational frequencies has been well established. We investigate the performance of density functional theory (DFT) for quartic force…
We analytically tackle opto-vibronic interactions in molecular systems driven by either classical or quantum light fields. In particular, we examine a simple model of molecules with two relevant electronic levels, characterized by potential…
The interaction between electronic and vibrational degrees of freedom is an important mechanism in nonequilibrium charge transport through molecular nanojunctions. While adiabatic polaron-type coupling has been studied in great detail, new…
We design fast trajectories of a trap to transport two ions using a shortcut-to-adiabaticity technique based on invariants. The effects of anharmonicity are analyzed first perturbatively, with an approximate, single relative-motion mode,…
We devise an efficient scheme to determine vibrational properties from Path Integral Molecular Dynamics (PIMD) simulations. The method is based on zero-time Kubo-transformed correlation functions and captures the anharmonicity of the…