Related papers: Deep Variational Free Energy Approach to Dense Hyd…
The deep energy method (DEM) has been used to solve the elastic deformation of structures with linear elasticity, hyperelasticity, and strain-gradient elasticity material models based on the principle of minimum potential energy. In this…
We present quasi-exact ab initio path integral Monte Carlo (PIMC) results for the partial static density responses and local field factors of hydrogen in the warm dense matter regime, from solid density conditions to the strongly compressed…
In the process of the deep learning, we integrate more integrable information of nonlinear wave models, such as the conservation law obtained from the integrable theory, into the neural network structure, and propose a conservation-law…
The electron-positive fermion gas in three dimensions and $T=0$ is modeled as two independent fermion gases interacting via the coulomb interaction. The main advantage of the simple model is that all existing results from the electron gas…
Computing free energy is a fundamental problem in statistical physics. Recently, two distinct methods have been developed and have demonstrated remarkable success: the tensor-network-based contraction method and the neural-network-based…
We present an efficient and robust numerical model for simulation of electrokinetic phenomena in porous networks over a wide range of applications including energy conversion, desalination, and lab-on-a-chip systems. Coupling between fluid…
We consider a variational problem for the two-dimensional (2D) Heisenberg and XY models, using a trial state which is constructed as a 2D product of local weights. Variational energy is calculated by use of the the corner transfer matrix…
Realizing the potential for predictive density functional calculations of matter under extreme conditions depends crucially upon having an exchange-correlation (XC) free energy functional accurate over a wide range of state conditions.…
We examine the influence of the main approximations employed in density-functional theory descriptions of the solid phase of molecular hydrogen near dissociation. We consider the importance of nuclear quantum effects on equilibrium…
Complex processes ranging from protein folding to nuclear fission often follow a low-dimension reaction path parameterized in terms of a few collective variables. In nuclear theory, variables related to the shape of the nuclear density in a…
A low pressure discharge sustained in molecular hydrogen with help of the electron cyclotron resonance heating at a frequency of 2.45 GHz is simulated using a fully electromagnetic implicit charge- and energy-conserving…
We introduce an energy-based model, which seems especially suited for constrained systems. The proposed model provides an alternative to the popular port-Hamiltonian framework and exhibits similar properties such as energy dissipation as…
Density matrix quantum Monte Carlo (DMQMC) is used to sample exact-on-average $N$-body density matrices for uniform electron gas systems of up to 10$^{124}$ matrix elements via a stochastic solution of the Bloch equation. The results of…
In this paper we explore a possibility that all transport turbulent models are contained in a coarse-grained kinetic equation. Building on a recent work by H.Chen et al (2004), we account for fluctuations of a single -point probability…
We present a variational renormalization group (RG) approach using a deep generative model based on normalizing flows. The model performs hierarchical change-of-variables transformations from the physical space to a latent space with…
Electron density $\rho(\vec{r})$ is the fundamental variable in the calculation of ground state energy with density functional theory (DFT). Beyond total energy, features and changes in $\rho(\vec{r})$ distributions are often used to…
Using methods of kinetic theory and liquid state theory we propose a description of the non-equilibrium behavior of molecular fluids which takes into account their microscopic structure and thermodynamic properties. The present work…
The study of the high pressure phase diagram of hydrogen has continued with renewed effort for about one century as it remains a fundamental challenge for experimental and theoretical techniques. Here we employ an efficient molecular…
Considering a gas of self-propelled particles with binary interactions, we derive the hydrodynamic equations governing the density and velocity fields from the microscopic dynamics, in the framework of the associated Boltzmann equation.…
We introduce a local machine-learning method for predicting the electron densities of periodic systems. The framework is based on a numerical, atom-centred auxiliary basis, which enables an accurate expansion of the all-electron density in…