Related papers: Quantum conformational transition in biological ma…
We derive a multiconfigurational time-dependent Hartree theory for systems with particle conversion. In such systems particles of one kind can convert to another kind and the total number of particles varies in time. The theory thus extends…
We present an extension of the Hamiltonian of the two dimensional limit of the vibron model encompassing all possible interactions up to four-body operators. We apply this Hamiltonian to the modeling of the experimental bending spectrum of…
A molecular dynamics simulation is performed for a supercooled liquid of rigid diatomic molecules. The time-dependent self and collective density correlators of the molecular centers of mass are determined and compared with the predictions…
Proteins are the "work horses" in biological systems. In almost all functions specific proteins are involved. They control molecular transport processes, stabilize the cell structure, enzymatically catalyze chemical reactions; others act as…
We develop a microscopic theory to analyze the phase behaviour and compute correlation functions of dense assemblies of soft repulsive particles both at finite temperature, as in colloidal materials, and at vanishing temperature, a…
A semiclassical theory of small oscillations is developed for nuclei that are subject to velocity-dependent forces in addition to the usual interatomic forces. When the velocity-dependent forces are due to a strong magnetic field, novel…
We analyze the isotropic compaction of mixtures composed of rigid and deformable incompressible particles by the non-smooth contact dynamics approach (NSCD). The deformable bodies are simulated using a hyper-elastic neo-Hookean constitutive…
Heating under periodic driving is a generic nonequilibrium phenomenon, and it is a challenging problem in nonequilibrium statistical physics to derive a quantitatively accurate heating rate. In this work, we provide a simple formula on the…
We consider a fully quadratic vibronic model Hamiltonian for studying photoinduced electronic transitions through conical intersections. Using a second order perturbative approximation for diabatic couplings we derive an analytical…
We employ the k-th nearest-neighbor estimator of configurational entropy in order to decode within a parameter-free numerical approach the complex high-order structural correlations in fluxional molecules going beyond the usual linear,…
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 present a method to investigate the kinetics of protein folding on a long time-scale and the dynamics underlying the formation of secondary and tertiary structures during the entire reaction. The approach is based on the formal analogy…
We analyze the time evolution describing a quantum source for noninteracting particles, either bosons or fermions. The growth behaviour of the particle number (trace of the density matrix) is investigated, leading to spectral criteria for…
The ordinary time-dependent perturbation theory of quantum mechanics, that describes the interaction of a stationary system with a time-dependent perturbation, predicts that the transition probabilities induced by the perturbation are…
A model of quantum measurement, illustrated using the spin--boson model, is formulated in terms of a cascading pair of quantum phase transitions. The first produces the desired superposition of macroscopic responses to the microscopic state…
The systematic shifts of the transition frequencies in the molecular hydrogen ions are of relevance to ultra-high-resolution radio-frequency, microwave and optical spectroscopy of these systems, performed in ion traps. We develop the…
Variational quantum algorithms offer a promising framework for solving eigenvalue problems on near-term quantum hardware, yet their applicability beyond electronic structure calculations remains relatively unexplored. In this work, we…
Quantum phase transitions occur at zero temperature when some non-thermal control-parameter like pressure or chemical composition is changed. They are driven by quantum rather than thermal fluctuations. In this review we first give a…
At the Mott transition, electron-electron interaction changes a metal, in which electrons are itinerant, to an insulator, in which electrons are localized. This phenomenon is central to quantum materials. Here we contribute to its…
We investigate the transition of a quantum wave-packet through a one-dimensional avoided crossing of molecular energy levels when the energy levels at the crossing point are tilted. Using superadiabatic representations, and an approximation…