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The precision and response of trajectory observables offer valuable insights into the behavior of nonequilibrium systems. For classical systems, trade-offs between these characteristics and thermodynamic costs, such as entropy production…
We treat the tensor correlation in antisymmetrized molecular dynamics (AMD) including large-relative-momentum components among nucleon pairs for finite nuclei. The tensor correlation is described by using large imaginary centroid vectors of…
We study the temperature-dependent quantum correction to conductivity due to the interplay of spin density fluctuations and weak disorder for a two-dimensional metal near an antiferromagnetic (AFM) quantum critical point. AFM spin density…
Nuclear quantum effects (NQE) tend to generate delocalized molecular dynamics due to the inclusion of the zero point energy and its coupling with the anharmonicities in interatomic interactions. Here, we present evidence that NQE often…
Most methods for estimating configurational entropy from molecular simulation data yield upper limits except for harmonic systems where they are exact. Problems arise at diffusive systems and the presence of conformational transitions.…
Classical algorithms for predicting the equilibrium geometry of strongly correlated molecules require expensive wave function methods that become impractical already for few-atom systems. In this work, we introduce a variational quantum…
Entanglement is a key quantity for characterizing quantum correlations in particle scattering processes, but its direct evaluation is computationally demanding on quantum hardware. In this work, we investigate whether fermion density…
Aqueous mixtures of 1-propanol have been investigated by high-energy synchrotron X-ray diffraction upon cooling. X-ray weighted total scattering structure factors of 6 mixtures, from 8 mol% to 89 mol% alcohol content, as well as that of…
We propose a novel centrality definition-independent method for analyzing higher-order cumulants, specifically addressing the challenge of volume fluctuations that dominate in low-energy heavy-ion collisions. This method reconstructs…
Multicomponent methods are a conceptually simple way to include nuclear quantum effects into quantum chemistry calculations. In multicomponent methods, the electronic molecular orbitals are described using the linear combination of atomic…
In this paper, we investigate and compare two well-developed definitions of entropy relevant for describing the dynamics of isolated quantum systems: bipartite entanglement entropy and observational entropy. In a model system of interacting…
Local electronic-structure methods in quantum chemistry operate on the ability to compress electron correlations more efficiently in a basis of spatially localized molecular orbitals than in a parent set of canonical orbitals. However, many…
The quantum dynamics of correlated fermionic or bosonic many-body systems following external excitation can be successfully studied using nonequilibrium Green functions (NEGF) or reduced density matrix methods. Approximations are introduced…
Temperature is a fundamental regulator of chemical and biochemical kinetics, yet capturing nonlinear thermal effects directly from experimental data remains a major challenge due to limited throughput and model flexibility. Recent advances…
The collective structure of atomic nuclei intermediate between spherical and quadrupole deformed structure presents challenges to theoretical understanding. However, models have recently been proposed in terms of potentials which are soft…
We develop a density matrix formalism to describe coupled electron-nuclear dynamics. To this end we introduce an effective Hamiltonian formalism that describes electronic transitions and small (quantum) nuclear fluctuations along a…
The thermodynamic entropy of coarse-grained (CG) models stands as one of the most important properties for quantifying the missing information during the CG process and for establishing transferable (or extendible) CG interactions. However,…
The recent development of single-atom-resolved probes has made full counting statistics measurements accessible in quantum gas experiments. This capability provides access to high-order moments of physical observables, from which cumulants,…
We present a rigorous analysis of the Landau-Zener linear-in-time term crossing problem for quadratic-nonlinear systems relevant to the coherent association of ultracold atoms in degenerate quantum gases. Our treatment is based on an exact…
The Eigenstate-Thermalization-Hypothesis (ETH) has been established as the general framework to understand quantum statistical mechanics. Only recently has the attention been paid to so-called full ETH, which accounts for higher-order…