Related papers: Computing equilibrium free energies through a none…
We study the dynamics of the quenched Anderson model at finite temperature using matrix product states. Exploiting a chain mapping for the electron bath, we investigate the entanglement structure in the MPS for various orderings of the two…
We present an efficient sampling method for computing a partition function and accelerating configuration sampling. The method performs a random walk in the $\lambda$ space, with $\lambda$ being any thermodynamic variable that characterizes…
Many systems, when initially placed far from equilibrium, exhibit surprising behavior in their attempt to equilibrate. Striking examples are the Mpemba effect and the cooling-heating asymmetry. These anomalous behaviors can be exploited to…
In this work, we develop a stochastic matrix product state (stoMPS) approach that combines the MPS technique and Monte Carlo samplings and can be applied to simulate quantum lattice models down to low temperature. In particular, we exploit…
Complete computation of turbulent combustion flow involves two separate steps: mapping reaction kinetics to low-dimensional manifolds and looking-up this approximate manifold during CFD run-time to estimate the thermo-chemical state…
To test a Partial Equilibration Scenario (PES) of Ritort and colleagues, we do Monte Carlo simulations of discretized-strain spin models, for four 3D martensitic structural transitions under quenches to a bath temperature $T <T_0$ below a…
We numerically and experimentally investigate evaporation of a sessile droplet on a heated substrate. We develop a finite element (FE) model in two-dimensional axisymmetric coordinates to solve coupled transport of heat in the droplet and…
We propose a simple scheme to estimate potential energy surface (PES) with which the accuracy can be easily controlled and improved up to the level of the density functional theory (DFT) calculations. It is based on a model selection within…
We investigate the high-temperature effect on the nuclear matter that consists of mixture of nucleons and all nuclei in the dense and hot stellar environment. The individual nuclei are described within the compressible liquid-drop model…
In this work we propose a new algorithm for the computation of statistical equilibrium quantities on a cubic lattice when both an energy and a statistical temperature are involved. We demonstrate that the pivot algorithm used in situations…
The potential energy landscape (PEL) formalism is a tool within statistical mechanics that has been used in the past to calculate the equation of states (EOS) of classical rigid model liquids at low temperatures, where computer simulations…
The theoretical analysis of many problems in physics, astronomy and applied mathematics requires an efficient numerical exploration of multimodal parameter spaces that exhibit broken ergodicity. Monte Carlo methods are widely used to deal…
In this work we propose to simulate many-body thermodynamics of infinite-size quantum lattice models in one, two, and three dimensions, in terms of few-body models of only O(10) sites, which we coin as quantum entanglement simulators…
We introduce Equilibrium Matching (EqM), a generative modeling framework built from an equilibrium dynamics perspective. EqM discards the non-equilibrium, time-conditional dynamics in traditional diffusion and flow-based generative models…
Quantum integrable models display a rich variety of non-thermal excited states with unusual properties. The most common way to probe them is by performing a quantum quench, i.e., by letting a many-body initial state unitarily evolve with an…
Nonequilibrium thermodynamics of a system situated in a sustained environment with influx and efflux is usually treated as a subsystem in a larger, closed "universe". It remains a question what the minimally required description for the…
The conformational free energy landscape of a system is a fundamental thermodynamic quantity of importance particularly in the study of soft matter and biological systems, in which the entropic contributions play a dominant role. While…
Understanding phase stability and phase transformations is central to predicting material behavior under varying thermodynamic conditions. One of the earliest and most influential applications of density functional theory in materials…
Transition path sampling (TPS) is a powerful technique for investigating rare transitions, especially when the mechanism is unknown and one does not have access to the reaction coordinate. Straightforward application of TPS does not…
The accurate estimation of free energy differences between two states is a long-standing challenge in molecular simulations. Traditional approaches generally rely on sampling multiple intermediate states to ensure sufficient overlap in…