Related papers: Self-consistent field theory based molecular dynam…
In a thermal field theory, the cumulants of the momentum distribution can be extracted from the dependence of the Euclidean path integral on a shift in the fields built into the temporal boundary condition. When combined with the Ward…
Optimal exploitation of supercomputing resources for the evaluation of electrostatic forces remains a challenge in molecular dynamics simulations of very large systems. The most efficient methods are currently based on particle-mesh Ewald…
Mesoscopic molecular dynamics simulations are used to determine the large scale structure of several binary polymer mixtures of various chemical architecture, concentration, and thermodynamic conditions. By implementing an analytical…
Semiclassical states in isotropic loop quantum cosmology are employed to show that the improved dynamics has the correct classical limit. The effective Hamiltonian for the quantum cosmological model with a massless scalar field is thus…
We present a novel approach to investigate the long-time stochastic dynamics of multi-dimensional classical systems, in contact with a heat-bath. When the potential energy landscape is rugged, the kinetics displays a decoupling of short and…
We propose a large-scale scaling viewpoint for deriving mesoscopic dynamics from interacting particle systems and apply it to the Cucker--Smale flocking model. In contrast with the classical mean-field regime leading to the Vlasov-type…
We propose a phenomenological field theoretical approach to the chemical etching of a disordered-solid. The theory is based on a recently proposed dynamical etching model. Through the introduction of a set of Langevin equations for the…
A Lagrangian generalization of time-reversible Born-Oppenheimer molecular dynamics [Niklasson et al., Phys. Rev. Lett. vol. 97, 123001 (2006)] is proposed. The Lagrangian includes extended electronic degrees of freedom as auxiliary…
Non-equilibrium electrochemistry raises new challenges for atomistic simulation: we need to perform molecular dynamics for the nuclear degrees of freedom with an explicit description of the electrons, which in turn must be free to enter and…
With recent advances in structural biology, including experimental techniques and deep learning-enabled high-precision structure predictions, molecular dynamics methods that scale up to large biomolecular systems are required. Current…
Based on previous works, analytical calculational procedures for dealing with the strongly interacting fermions ground state are further developed through a medium dependent potential in terms of the Bethe-Peierls contact interaction model.…
In the Hamiltonian formulation, Quantum Field Theory calculations scale exponentially with spatial volume, making real-time simulations intractable on classical computers and motivating quantum computation approaches. In Hamiltonian…
A practical version of the polynomial canonical formalism is developed for normal mesoscopic systems consisting of N independent electrons. Drastic simplification of calculations is attained by means of proper ordering excited states of the…
Stoquastic Hamiltonians are characterized by the property that their off-diagonal matrix elements in the standard product basis are real and non-positive. Many interesting quantum models fall into this class including the Transverse field…
Stochastic sampling algorithms such as Langevin Monte Carlo are inspired by physical systems in a heat bath. Their equilibrium distribution is the canonical ensemble given by a prescribed target distribution, so they must balance…
We present a plane-wave ultrasoft pseudopotential implementation of first-principle molecular dynamics, which is well suited to model large molecular systems containing transition metal centers. We describe an efficient strategy for…
A behaviour of molecular cluster with Lennard-Jones potential of interactions as Hamiltonian system is studied by computer simulation (molecular dynamics method). It is shown that complex periodic oscillations of the cluster as a whole are…
A realistic analysis shows that constraining a quantomechanical system produces the effective dynamics to be coupled with {\sl abelian/non-abelian gauge fields} and {\sl quantum potentials} induced by the {\sl intrinsic} and {\sl extrinsic…
Starting from the recently proposed energy-based deviational formulation for solving the Boltzmann equation [J.-P. Peraud and N. G. Hadjiconstantinou, Phys. Rev. B 84, 2011], which provides significant computational speedup compared to…
Inspired by one--dimensional light--particle systems, the dynamics of a non-Hamiltonian system with long--range forces is investigated. While the molecular dynamics does not reach an equilibrium state, it may be approximated in the…