Related papers: Deep Variational Free Energy Approach to Dense Hyd…
We present a deep neural network (DNN)-based model (HubbardNet) to variationally find the ground state and excited state wavefunctions of the one-dimensional and two-dimensional Bose-Hubbard model. Using this model for a square lattice with…
This paper tests a dielectric model for variation of hydration free energy with geometry of complex solutes in water. It works out some basic aspects of the theory of boundary integral methods for these problems. One aspect of the…
We develop analytic approximations of thermodynamic functions of fully ionized nonideal electron-ion plasma mixtures. In the regime of strong Coulomb coupling, we use our previously developed analytic approximations for the free energy of…
This paper proposes to build a bridge between microscopic descriptions of matter with internal energy, composed of many fast interacting particles inside an environment, and their port-Hamiltonian (PH) descriptions at macroscopic scale. The…
A detailed collisional-radiative model for Ar at intermediate and high pressures is developed. The model is coupled with the electron Boltzmann equation and includes several highly excited Ar states and charged particles. The densities of…
In this work, we simulate the electron dynamics in molecular systems with the Time-Dependent Density Matrix Renormalization Group (TD-DMRG) algorithm. We leverage the generality of the so-called tangent-space TD-DMRG formulation and design…
We combine the recent $\eta-$ensemble path integral Monte Carlo (PIMC) approach to the free energy [T.~Dornheim \textit{et al.}, \textit{Phys.~Rev.~B} \textbf{111}, L041114 (2025)] with a recent fictitious partition function technique based…
By resorting to a model inspired to the standard Davydov and Holstein-Fr\"ohlich models, in the present paper we study the motion of an electron along a chain of heavy particles modelling a sequence of nucleotides proper to a DNA fragment.…
We introduce a mesoscopic model of dynamic Tetra-PEG hydrogel networks based on a hybrid Dissipative Particle Dynamics/Monte Carlo (DPD/MC) approach. Polymer chains are described by Finite Extensible Nonlinear Elastic (FENE) potential,…
In this note, we show that the Local Molecular Field theory of Weeks et. al. can be re-derived as an extremum problem for an approximate Helmholtz free energy. Using the resulting free energy as a classical, fluid density functional yields…
When the flow is sufficiently rarefied, a temperature gradient, for example, between two walls separated by a few mean free paths, induces a gas flow---an observation attributed to the thermo-stress convection effects at microscale. The…
We study the accuracy of analytical wave function based many-body methods derived by energy minimization of a Jastrow-Feenberg ansatz for electrons (`Fermi hypernetted chain / Euler Lagrange' approach). Approximations to avoid the…
We present an investigation into diffusion models for molecular generation, with the aim of better understanding how their predictions compare to the results of physics-based calculations. The investigation into these models is driven by…
In a recent Letter we introduced Hellmann-Feynman operator sampling in diffusion Monte Carlo calculations. Here we derive, by evaluating the second derivative of the total energy, an efficient method for the calculation of the static…
We present an accurate equation of state for water based on a simple microscopic Hamiltonian, with only four parameters that are well-constrained by bulk experimental data. With one additional parameter for the range of interaction, this…
We introduce a Random Energy Model on a hierarchical lattice where the interaction strength between variables is a decreasing function of their mutual hierarchical distance, making it a non-mean field model. Through small coupling series…
A lattice Boltzmann method is proposed based on the expansion of the equilibrium distribution function in powers of a new set of generalized orthonormal polynomials which are here presented. The new polynomials are orthonormal under the…
Employing a local formula for the electron-electron interaction energy, we derive a self-consistent approximation for the total energy of a general $N$-electron system. Our scheme works as a local variant of the Thomas-Fermi approximation…
The equation of state (EOS) of materials at warm dense conditions poses significant challenges to both theory and experiment. We report a combined computational, modeling, and experimental investigation leveraging new theoretical and…
A Discrete Boltzmann Model(DBM) based on the Shakhov model for detonation is proposed. Compared with the DBM based on the Bhatnagar-Gross-Krook (BGK) model, the current model has a flexible Prandtl numbers and consequently can be applied to…