Related papers: 2-D Cluster Variation Method Free Energy: Fundamen…
To address the time-scale limitations in molecular dynamics (MD) simulations, numerous enhanced sampling methods have been developed to expedite the exploration of complex free energy landscapes. A commonly employed approach accelerates the…
We exploit the Quantum Cluster Variational Method (QCVM) to study the $J_1$-$J_2$ model for quantum Ising spins. We first describe the QCVM and discuss how it is related to other Mean Field approximations. The phase diagram of the model is…
We consider (2+1)-QFT at finite temperature on a product of time with a static spatial geometry. The suitably defined difference of thermal vacuum free energy for the QFT on a deformation of flat space from its value on flat space is a UV…
In this Letter we present a new method, called chain equation method (CEM), for computing a cascade of distinct modes in a two-dimensional weakly nonlinear wave system generated by narrow frequency band excitation. The CEM is a means for…
The two-electron reduced density matrix (2RDM) carries enough information to evaluate the electronic energy of a many-electron system. The variational 2RDM (v2RDM) approach seeks to determine the 2RDM directly, without knowledge of the wave…
Image-based computational fluid dynamics (CFD) has emerged as a powerful tool to study cardiovascular flows while 2D echocardiography (echo) is the most widely used non-invasive imaging modality for diagnosis of heart disease. Here, echo is…
Because only two variables are needed to characterize a simple thermodynamic system in equilibrium, any such system is constrained on a 2D manifold. Of particular interest are the exact 1-forms on the cotangent space of that manifold, since…
In this paper, we proposed a novel two-stage optimization method for network community partition, which is based on inherent network structure information. The introduced optimization approach utilizes the new network centrality measure of…
The nonequilibrium variational-cluster approach is applied to study the real-time dynamics of the double occupancy in the one-dimensional Fermi-Hubbard model after different fast changes of hopping parameters. A simple reference system,…
Finding optimal (or low energy) centroidal Voronoi tessellations (CVTs) on a 2D domain is a challenging problem. One must navigate an energy landscape whose desirable critical points have sufficiently small basins of attractions that they…
We recently proposed a novel approach to converging electronic energies equivalent to high-level coupled-cluster (CC) computations by combining the deterministic CC($P$;$Q$) formalism with the stochastic configuration interaction (CI) and…
Despite rapid improvements in the performance of central processing unit (CPU), the calculation cost of simulating chemically reacting flow using CFD remains infeasible in many cases. The application of the convolutional neural networks…
Classical solvable stochastic volatility models (SVM) use a CEV process for instantaneous variance where the CEV parameter $\gamma$ takes just few values: 0 - the Ornstein-Uhlenbeck process, 1/2 - the Heston (or square root) process, 1-…
We explore the possibility of modifying the multiplicity of the basic cluster in the entropy functional used in the cluster variation method so that truncation errors owing to finite size of the basic cluster may be corrected. The numerical…
Incentivizing flexible consumption of end-users is key to maximizing the value of local exchanges within Renewable Energy Communities. If centralized coordination for flexible resources planning raises concerns regarding data privacy and…
Recent progress in simulation methodologies and in computer power allow first principle simulations of condensed systems with Born-Oppenheimer electronic energies obtained by Quantum Monte Carlo methods. Computing free energies and…
Using the entropy $S$ as a reaction coordinate, we determine the free energy barrier associated with the formation of a liquid droplet from a supersaturated vapor for atomic and molecular fluids. For this purpose, we develop the $\mu VT-S$…
We present a strictly monotone, provably convergent two-dimensional (2D) integration method for multi-period mean-conditional value-at-risk (mean-CVaR) reward-risk stochastic control in models whose one-step increment law is specified via a…
A general method to obtain a representation of the structural landscape of nanoparticles in terms of a limited number of variables is proposed. The method is applied to a large dataset of parallel tempering molecular dynamics simulations of…
The derivation of key equations for the variational Bayes approach is well-known in certain circles. However, translating the fundamental derivations (e.g., as found in Beal's work) to Friston's notation is somewhat delicate. Further, the…