Related papers: Efficient implementation of the Wang-Landau algori…
We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…
We present a theoretical study of entanglement in ensembles consisting of an arbitrary number of particles. Multipartite entanglement criteria in terms of observables are formulated for a fixed number of particles as well as for systems…
In a recent work [Reible et al., Phys. Rev. Res. 5, 023156, 2023], it has been shown that the mean particle-particle interaction across an ideal surface that divides a system into two parts, can be employed to estimate the size dependence…
Though the existence of two-level systems (TLS) is widely accepted to explain low temperature anomalies in the sound absorption, heat capacity, thermal conductivity and other quantities, an exact description of their microscopic nature is…
To simulate thermalizing systems at long times, the most straightforward approach is to calculate the thermal properties at the corresponding energy. In a quantum many-body system of size $N$, for local observables and many initial states,…
In quantum information processing, one often considers inserting a barrier into a box containing a particle to generate one bit of Shannon entropy. We formulate this problem as a one-dimensional Schr\"{o}dinger equation with a…
Boltzmann's microcanonical entropy is the link between statistical physics and thermodynamics, forasmuch as the behavior of any thermodynamic quantity is directly related to the number of microscopic configurations. Accordingly, in this…
We present a mathematical analysis of the Wang-Landau algorithm, prove its convergence, identify sources of errors and strategies for optimization. In particular, we found the histogram increases uniformly with small fluctuation after a…
Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. An efficient algorithm for the…
In recent years, quantum computing has drawn significant interest within the field of high-energy physics. We explore the potential of quantum algorithms to resolve the combinatorial problems in particle physics experiments. As a concrete…
We present an analysis and discuss consequences of the strong correlations of the configurational parts of pressure and energy in their equilibrium fluctuations at fixed volume reported for simulations of several liquids in the companion…
We formulate a thermodynamic theory applicable to both classical and quantum systems. These systems are depicted as thermodynamic system-bath models capable of handling isothermal, isentropic, thermostatic, and entropic processes. Our…
Fluctuations of the number of condensed atoms in a finite-size, weakly interacting Bose gas confined in a box potential are investigated for temperatures up to the critical region. The canonical partition functions are evaluated using a…
This paper presents a novel modeling approach for building performance simulation, characterized as a white-box model with a high degree of modularity and flexibility, enabling direct integration into complex large-scale energy system…
We study numerically classical 1-dimensional Hamiltonian lattices involving inter-particle long range interactions that decay with distance like 1/r^alpha, for alpha>=0. We demonstrate that although such systems are generally characterized…
We consider a system made up of N electrons interacting with a neutralizing positive background within a cubic box of volume V. After dividing the box into N (or N/2) cubic cells for the polarized (unpolarized) case, we average the creation…
We propose a general method (based on the Wang-Landau algorithm) to compute numerically free energies that are obtained from the logarithm of the ratio of suitable partition functions. As an application, we determine with high accuracy the…
Estimating the ground-state energy of Hamiltonians is a fundamental task for which it is believed that quantum computers can be helpful. Several approaches have been proposed toward this goal, including algorithms based on quantum phase…
In recent years, energy correlators have emerged as powerful observables for probing the fragmentation dynamics of high-energy collisions. We introduce the first numerical strategy for calculating energy correlators using the Hamiltonian…
Efficient sampling from ensembles of Hamiltonian cycles is critical for predicting the thermodynamic properties of compact polymers, with applications including modeling protein and RNA folding and designing soft materials. Although…