Related papers: Predicting Non-Equilibrium Folding Behavior of Pol…
Under suitable assumptions, the algorithms in [Lin, Tong, Quantum 2020] can estimate the ground state energy and prepare the ground state of a quantum Hamiltonian with near-optimal query complexities. However, this is based on a block…
We present a stochastic theory for the nonequilibrium dynamics of charges moving in a quantum scalar field based on the worldline influence functional and the close-time-path (CTP or in-in) coarse-grained effective action method. We…
The main contribution of the current study is two-fold. First, we investigate the energy landscape of the Ising and Potts models on finite two-dimensional lattices without external fields in the low temperature regime. The complete analysis…
The equilibrium thermodynamics of the two dimensional Su-Schrieffer-Heeger Model is derived by means of a path integral method which accounts for the variable range of the electronic hopping processes. While the lattice degrees of freedom…
The experimental calorimetric two-state criterion requires the van't Hoff enthalpy $\Delta H_{\rm vH}$ around the folding/unfolding transition midpoint to be equal or very close to the calorimetric enthalpy $\Delta H_{\rm cal}$ of the…
In this paper, we demonstrate the efficiency of simulations via direct computation of the partition function under various macroscopic conditions, such as different temperatures or volumes. The method can compute partition functions by…
We apply two independent data analysis methodologies to locate stable climate states in an intermediate complexity climate model and analyze their interplay. First, drawing from the theory of quasipotentials, and viewing the state space as…
We investigate a generic, parallel replica-exchange framework for Monte Carlo simulations based on the Wang-Landau method. To demonstrate its advantages and general applicability for massively parallel simulations of complex systems, we…
By using a different quantum-to-classical mapping from the Trotter-Suzuki decomposition, we identify the entanglement structure of the maximal eigenvectors for the associated quantum transfer matrix. This observation provides a deeper…
In order to efficiently explore the chemical space of all possible small molecules, a common approach is to compress the dimension of the system to facilitate downstream machine learning tasks. Towards this end, we present a data driven…
We study the interface tension of the 4-state Potts model in three dimensions using the Wang- Landau algorithm. The interface tension is given by the ratio of the partition function with a twisted boundary condition in one direction and…
We propose a new method for molecular dynamics and Monte Carlo simulations, which is referred to as the replica-permutation method (RPM), to realize more efficient sampling than the replica-exchange method (REM).In RPM not only exchanges…
We implement the Wang-Landau algorithm to sample with equal probabilities the static configurations of a model granular system. The "non-interacting rigid arch model" used is based on the description of static configurations by means of…
In frameworks of scaling theory of phase transitions and critical phenomena the structure of melt-crystallized polymers is discussed. The model constructed follows drawing polymeric materials and dissipating the energy during the transition…
Based on the concept of a nonequilibrium steady state, we present a novel method to experimentally determine energy landscapes acting on colloidal systems. By measuring the stationary probability distribution and the current in the system,…
We implement a Wang-Landau sampling technique in quantum Monte Carlo (QMC) for the purpose of calculating the Renyi entanglement entropies and associated mutual information. The algorithm converges an estimate for an analogue to the density…
The modern theory of rare events is grounded in near equilibrium ideas, however many systems of modern interest are sufficiently far from equilibrium that traditional approaches do not apply. Using the recently developed variational path…
Nonstationary thermodynamic quantities depend on the full details of nonstationary probability distributions, making them difficult to measure directly in experiments and numerics. We propose a method to infer thermodynamic quantities in…
It has been a long challenge to analytically construct the quantitative temperature-dependent multi-well free-energy landscape over the space of order parameters describing phase transitions and associated critical phenomena. Here we…
Recently, some of us developed a novel model glass-forming liquid with k extra interactions with pseudo neighbours to each liquid particle over and above the regular interactions with its neighbours. Analysis of the structure and dynamics…