Related papers: Deciphering High-order Structural Correlations wit…
Alchemical perturbation density functional theory has been shown to be an efficient and computationally inexpensive way to explore chemical compound space. We investigate approximations made, in terms of atomic basis sets and perturbation…
Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite advances in computational materials science, most predictions…
Electronic transitions involving core-level orbitals offer a localized, atomic-site and element specific peek window into statistical systems such as molecular liquids. Although formally understood, the complex relation between structure…
Supervised machine learning approaches have been increasingly used in accelerating electronic structure prediction as surrogates of first-principle computational methods, such as density functional theory (DFT). While numerous quantum…
We study correlations, transport and chaos in a Heisenberg magnet as a classical model many-body system. By varying temperature and dimensionality, we can tune between settings with and without symmetry breaking and accompanying collective…
We study quantum coarse-grained entropy and demonstrate that the gap in entropy between local and global coarse-grainings is a natural generalization of entanglement entropy to mixed states and multipartite systems. This "quantum…
Analysis of three-particle correlations is performed on the basis of simulation data of atomic dynamics in liquid and amorphous aluminium. A three-particle correlation function is introduced to characterize the relative positions of various…
Quantum criticality has attracted considerable attention both theoretically and experimentally as a way to describe part of the phase diagram of strongly correlated systems. A scale-invariant fluctuation spectrum at a quantum critical point…
The time sequences of the molecular dynamics simulation for the folding process of a protein is analyzed with the inherent structure landscape which focuses on configurational dynamics of the system. Time dependent energy and entropy for…
We study the effect of site dilution and quantum fluctuations in an antiferromagnetic spin system on a square lattice within the linear spin-wave approximation. By performing numerical diagonalization in real space and finite-size scaling,…
Quantum simulators offer a new opportunity for the experimental exploration of non-equilibrium quantum many-body dynamics, which have traditionally been characterized through expectation values or entanglement measures, based on density…
Correlated classical and quantum many-particle systems out of equilibrium are of high interest in many fields, including dense plasmas, correlated solids, and ultracold atoms. Accurate theoretical description of these systems is challenging…
We present a theoretical and computational framework based on fractional calculus for the analysis of the nonlocal static response of cylindrical shell panels. The differ-integral nature of fractional derivatives allows an efficient and…
There is growing evidence that high-energy scattering processes involving nuclei can offer unique insights into the many-body correlations present in nuclear ground states, in particular those of deformed nuclei. These processes involve,…
Quantum correlations are a fundamental property of quantum many-body states. Yet they remain experimentally elusive, hindering certification of genuine quantum behavior, especially in quantum materials. Here we show that the…
We investigate the quantum many-body dynamics of dissociation of a Bose-Einstein condensate of molecular dimers into pairs of constituent bosonic atoms and analyze the resulting atom-atom correlations. The quantum fields of both the…
We introduce a general procedure for computing higher-order moments of correlation functions in open quantum systems, extending the scope of our recent work on Memory Kernel Coupling Theory (MKCT) [W. Liu, Y. Su, Y. Wang, and W. Dou,…
Molecule-optimized basis sets, based on approximate natural orbitals, are developed for accelerating the convergence of quantum calculations with strongly correlated (multi-referenced) electrons. We use a low-cost approximate solution of…
The interplay between electron-electron interactions and weak localization (or anti-localization) phenomena in two-dimensional systems can significantly enhance the superconducting transition temperature. We develop the theory of quantum…
Correlation functions and entanglement are two different aspects to characterize quantum many-body states. While many correlation functions are experimentally accessible, entanglement entropy (EE), the simplest characterization of quantum…