Related papers: Self-consistent field theory based molecular dynam…

Conservation of energy and momentum in the classical theory of radiating electrons has been a challenging problem since its inception. We propose a formulation of classical electrodynamics in Hamiltonian form that satisfies the Maxwell…

We present a numerical method for grand canonical density functional theory (DFT) tailored to solid-state systems, employing Gaussian-type orbitals as the primary basis. Our approach directly minimizes the grand canonical free energy using…

A wide variety of numerical methods are evaluated and compared for solving the stochastic differential equations encountered in molecular dynamics. The methods are based on the application of deterministic impulses, drifts, and Brownian…

In this article we address the three-dimensional modeling and simulation of biological ion channels using a continuum-based approach. Our multi-physics formulation self-consistently combines, to the best of our knowledge for the first time,…

We study the Langevin dynamics of a ferromagnetic Ginzburg-Landau Hamiltonian with a competing long-range repulsive term in the presence of an external magnetic field. The model is analytically solved within the self consistent Hartree…

Many complex systems are characterized by intriguing spatio-temporal structures. Their mathematical description relies on the analysis of appropriate correlation functions. Functional integral techniques provide a unifying formalism that…

In order to increase the efficiency of the computer simulation of biological molecules, it is very common to impose holonomic constraints on the fastest degrees of freedom; normally bond lengths, but also possibly bond angles. However, as…

Optimally-shaped electromagnetic fields have the capacity to coherently control the dynamics of quantum systems and thus offer a promising means for controlling molecular transformations relevant to chemical, biological, and materials…

The charge transfer and polarization effects are important components in the molecular mechanism description of bio-molecules. Classical force field with fixed point charge cannot take into the account of the non-negligible correlation…

Long ranged electrostatic interactions are time consuming to calculate in molecular dynamics and Monte-Carlo simulations. We introduce an algorithmic framework for simulating charged particles which modifies the dynamics so as to allow…

Modeling microstructure evolution in electrochemical systems is vital for understanding the mechanism of various electrochemical processes. In this work, we propose a general phase field framework that is fully variational and thus…

A quantum system at equilibrium is represented by a corresponding classical system, chosen to reproduce thermodynamic and structural properties. The motivation is to allow application of classical strong coupling theories and molecular…

To simulate plasma phenomena, large-scale computational resources have been employed in developing high-precision and high-resolution plasma simulations. One of the main obstacles in plasma simulations is the requirement of computational…

We formulate a phenomenological effective field theory in which biological intelligence emerges as a macroscopic order parameter sustained by continuous metabolic flux. By modeling cognition as a coarse-grained neural activity field…

Microscopic models of classical degrees of freedom coupled to non-interacting fermions occur in many different contexts. Prominent examples from solid state physics are descriptions of colossal magnetoresistance manganites and diluted…

Fundamental theories, such as Quantum Electrodynamics (QED) and Quantum Chromodynamics (QCD) promise great predictive power addressing phenomena over vast scales from the microscopic to cosmic scales. However, new non-perturbative tools are…

Self-energy-functional theory is a formal framework which allows to derive non-perturbative and thermodynamically consistent approximations for lattice models of strongly correlated electrons from a general dynamical variational principle.…

We present a thermodynamically consistent phase-field model for simulating fluid transport across semi-permeable membranes, with a particular focus on osmotic pressure effects. The model extends the classical Navier-Stokes-Cahn-Hilliard…

Monte-Carlo sampling of lattice model Hamiltonians is a well-established technique in statistical mechanics for studying the configurational entropy of crystalline materials. When species to be distributed on the lattice model carry charge,…

For many quantum systems of interest, the classical computational cost of simulating their time evolution scales exponentially in the system size. At the same time, quantum computers have been shown to allow for simulations of some of these…