Related papers: Geometric integrator for simulations in the canoni…
A geometric derivation of numerical integrators for nonholonomic systems and optimal control problems is obtained. It is based in the classical technique of generating functions adapted to the special features of nonholonomic systems and…
We describe a method to compute thermodynamic quantities in the harmonic approximation for identical bosons and fermions in an external confining field. We use the canonical partition function where only energies and their degeneracies…
Discrete control systems, as considered here, refer to the control theory of discrete-time Lagrangian or Hamiltonian systems. These discrete-time models are based on a discrete variational principle, and are part of the broader field of…
We propose a geometrical engine undergoing an adiabatic (Thouless) pumping process for a small system connected to external isothermal reservoirs with the control of electrochemical potentials of the reservoirs and one parameter in the…
In the following, we discuss nonlinear simulations of nonlinear dynamical systems, which are applied in technical and biological models. We deal with different ideas to overcome the treatment of the nonlinearities and discuss a novel…
We use the formalism of Geometrothermodynamics to derive a series of fundamental equations for thermodynamic systems. It is shown that all these fundamental equations can be used in the context of relativistic cosmology to derive diverse…
A new method is presented for performing first-principles molecular-dynamics simulations of systems with variable occupancies. We adopt a matrix representation for the one-particle statistical operator Gamma, to introduce a ``projected''…
Classical molecular dynamics simulation is performed mostly using the established velocity Verlet integrator or other symplectic propagation schemes. In this work, an alternative formulation of numerical propagators for classical molecular…
The most difficult aspect of the realistic modeling of granular materials is how to capture the real shape of the particles. Here we present a method to simulate granular materials with complex-shaped particles. The particle shape is…
We present a general method to compute canonical averages for physical models sampled via quantum or classical quadratic unconstrained binary optimization (QUBO). First, we introduce a histogram reweighting scheme applicable to QUBO-based…
We perform a thorough analysis on the choice of estimators for random series path integral methods. In particular, we show that both the thermodynamic (T-method) and the direct (H-method) energy estimators have finite variances and are…
Obtaining a rigorous and reliable method for linking computer simulations of polymer blends and composites at different length scales of interest is a highly desirable goal in soft matter physics. In this paper a multiscale modeling…
This paper compares two approaches for investigating the near-surface composition profile that results from surface segregation in the so-called Cantor alloy, an equi-molar alloy of CoCrFeMnNi. One approach consists of atomistic computer…
A multi-scale framework was recently proposed for more realistic molecular dynamics simulations in continuum solvent models by coupling a molecular mechanics treatment of solute with a fluid mechanics treatment of solvent, where we…
Based on the density matrix renormalization group (DMRG), strongly correlated quantum many-body systems at finite temperatures can be simulated by sampling over a certain class of pure matrix product states (MPS) called minimally entangled…
In this work we propose to simulate many-body thermodynamics of infinite-size quantum lattice models in one, two, and three dimensions, in terms of few-body models of only O(10) sites, which we coin as quantum entanglement simulators…
We introduce two new thermostats, one of Langevin type and one of gradient (Brownian) type, for rigid body dynamics. We formulate rotation using the quaternion representation of angular coordinates; both thermostats preserve the unit length…
Building on parallels between geometric quantum mechanics and classical mechanics, we explore an alternative basis for quantum thermodynamics that exploits the differential geometry of the underlying state space. We develop both…
Ab initio molecular dynamics (AIMD) is a powerful tool to predict properties of molecular and condensed matter systems. The quality of this procedure is based on accurate electronic structure calculations. The development of quantum…
We propose a systematic framework for constructing geometric integrators for Hamiltonian systems on Jacobi manifolds. By combining Poissonization of Jacobi structures with homogeneous symplectic bi-realizations, Jacobi dynamics are lifted…