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Van der Waals (vdW) forces play a fundamental role in the structure and behavior of diverse systems. Thanks to development of functionals that include non-local correlation, it is possible to study the effects of vdW interactions in systems…
The modeling of non-local-thermodynamic-equilibrium plasmas is crucial for many aspects of high-energy-density physics. It often requires collisional-radiative models coupled with radiative-hydrodynamics simulations. Therefore, there is a…
Electron-phonon ($e$-ph) interactions are pervasive in condensed matter, governing phenomena such as transport, superconductivity, charge-density waves, polarons and metal-insulator transitions. First-principles approaches enable accurate…
Collisional effects can play an essential role in the dynamics of plasma waves by setting a minimum damping rate and by interfering with wave-particle resonances. Kinetic simulations of the effects of electron-ion pitch angle scattering on…
Non-adiabatic effects arising from electron-phonon interactions are often neglected within the Born-Oppenheimer (BO) approximation, which assumes that electronic states adjust instantaneously to nuclear motion. The exact factorization (EF)…
Microscopic energy density functionals (EDF) have become a standard tool for nuclear structure calculations, providing an accurate global description of nuclear ground states and collective excitations. For spectroscopic applications this…
We present a perturbation approach rooted in time-dependent density-functional theory to calculate electron hole (eh)-pair excitation spectra during the non-adiabatic vibrational damping of adsorbates on metal surfaces. Our analysis for the…
Nonperturbative equations of state (EoSs) for two and three quark flavors are constructed with the functional renormalization group (FRG) within a quark-meson model truncation augmented by vector mesons for low temperature and high density.…
The performance of the Bayesian unfolding method in extracting the event-by-event (EbyE) distributions of harmonic flow coefficients v_n is investigated using a toy model simulation, as well as simulations based on the HIJING and AMPT…
We use a recently developed formalism (combining an adiabatic expansion and dynamical mean-field theory) to obtain expressions for isotope effects on electronic properties in correlated systems. As an example we calculate the isotope effect…
We study the effect of electron-vibron interactions on the inelastic transport properties of single-molecule nanojunctions. We use the non-equilibrium Green's functions technique and a model Hamiltonian to calculate the effects of…
The recent experimental discoveries about excitation energy transfer (EET) in light harvesting antenna (LHA) attract a lot of interest. As an open non-equilibrium quantum system, the EET demands more rigorous theoretical framework to…
In this study we examine the impact of the initial stage and dynamical evolution on final-state observables in heavy-ion collisions. For this goal we develop a novel approach, EPOSir+PHSDe, which employs EPOS initial conditions as the…
Inelastic low-energy (0--1 eV) collisions of electrons with HeH$^+$ cations are treated theoretically, with a focus on the rovibrational excitation and dissociative recombination (DR) channels. In an application of {\it ab initio}…
Using Kohn-Sham density functional theory (KS-DFT), we have studied the interaction between various polyaromatic hydrocarbon molecules. The systems range from mono-cyclic benzene up to hexabenzocoronene (hbc). For several conventional…
The quantum dynamics of Excited State Intramolecular Proton Transfer (ESIPT) is studied using a non-Markovian open quantum system perspective. Models of 2-(2-hydroxyphenyl) benzothiazole (HBT) and 10-hydroxybenzo[h]quinoline (HBQ) are…
Revelation of chlorine and bromine isotope fractionation of halogenated organic compounds (HOCs) in electron ionization mass spectrometry (EI-MS) is crucial for compound-specific chlorine/bromine isotope analysis (CSIA-Cl/Br) using gas…
We study the isotope effects arising from the coupling of correlated electrons with dispersionless phonons by considering the Hubbard-Holstein model at half-filling within the dynamical mean-field theory. In particular we calculate the…
The ratio of shear viscosity ($\eta$) to entropy density ($s$) for an equilibrated system is investigated in intermediate energy heavy ion collisions below 100$A$ MeV within the framework of the Boltzmann-Uehling-Uhlenbeck (BUU) model .…
In transitions between different environmental settings, a molecular system inevitably undergoes a range of detectable changes, and the ability to accurately simulate such responses, e.g., in the form of shifts to molecular energies,…