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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.…
We introduce an improved semiclassical dynamics approach to quantum vibrational spectroscopy. In this method, a harmonic-based phase space sampling is preliminarily driven toward non-harmonic quantization by slowly switching on the actual…
The role of vibrational excitation of a single mode in the scattering of methane is studied by wave packet simulations of oriented CH4 and CD4 molecules from a flat surface. All nine internal vibrations are included. In the translational…
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…
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 propose a q-deformed model of the anharmonic vibrations in diatomic molecules. We analyse the applicability of the model to the phenomenological Dunham's expansion by comparing with experimental data. Our methodology involves a global…
Self Consistent Normal Mode Analysis (SCNMA) is applied to heme c type cytochrome f to study temperature dependent protein motion. Classical Normal Mode Analysis (NMA) assumes harmonic behavior and the protein Mean Square Displacement (MSD)…
Amplitude-modulation atomic force microscopy (AM-AFM) measures nanoscale surface structures by detecting changes in the cantilever oscillation amplitude, contributing to materials research. AM-AFM can non-destructively observe fragile…
Intermode interactions in one-dimensional nonlinear periodic structures have been studied by many authors, starting with the classic work by Fermi, Pasta, and Ulam (FPU) in the middle of the last century. However, symmetry selection rules…
Energy transfer during molecular collisions on metal surfaces plays a pivotal role in a host of critical interfacial processes. Despite significant efforts, our understanding of relevant energy transfer mechanisms, even in an…
Methyl benzoate (MB) is studied as a model compound for the development of new IR pulse schemes with possible applicability to biomolecules. Anharmonic vibrational modes of MB are calculated on different level (MP2, SCS, CCSD(T) with…
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…
The current-induced vibrational dynamics is a key factor determining the stability of molecular nanojunctions. Beyond conventional Joule heating, a different mechanism caused by nonconservative current-induced forces has been predicted for…
Nonlinear normal modes (NNMs) are widely used as a tool for developing mathematical models of nonlinear structures and understanding their dynamics. NNMs can be identified experimentally through a phase quadrature condition between the…
The low-energy sector of QCD with $N_f = 2\!+\!1$ dynamical quark flavors at non-vanishing chemical potential and temperature is studied with a non-perturbative functional renormalization group method. The analysis is performed in different…
Mixed-quantum classical (MQC) methods for simulating the dynamics of molecules at metal surfaces have the potential to accurately and efficiently provide mechanistic insight into reactive processes. Here, we introduce simple two-dimensional…
We investigate the transient nonequilibrium dynamics of a molecular junction biased by a finite voltage and strongly coupled to internal vibrational degrees of freedom. Using two different, numerical exact techniques, diagrammatic Monte…
Symmetry-determined nonlinear normal modes, which describe large-amplitude vibrations of diamond lattice, are studied by specific group-theoretical methods. For two of these modes, corresponding to vibrational state with and without…
The roles of the vibration motions played in the excitation energy transfer process are studied. It is found that a strong coherent transfer in the hybrid system emerges when the detuning between the donor and the acceptor equals the…
The vibrational properties of two-dimensional phononic crystals are studied with large-scale molecular dynamics simulations and finite element method calculation. The vibrational band structure derived from the molecular dynamics…