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The trajectories of the pilot-wave formulation of quantum mechanics and hence its empirical predictions may be recovered via the dynamics of a density function on the configuration space of a system, without reference to a physical wave…
We reexamine basic aspects of a nonequilibrium steady state in the Kondo problem for a quantum dot under a bias voltage using a reduced density matrix, which is obtained in the Fock space by integrating out one of the two conduction…
A fundamental objective of materials modeling is identifying atomic structures that align with experimental observables. Conventional approaches for disordered materials involve sampling from thermodynamic ensembles and hoping for an…
Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations…
In the mean-field limit the dynamics of a quantum Bose gas is described by a Hartree equation. We present a simple method for proving the convergence of the microscopic quantum dynamics to the Hartree dynamics when the number of particles…
We combine complementary datasets from Cosmic Microwave Background (CMB) anisotropy measurements, high redshift supernovae (SN-Ia) observations and data from local cluster abundances and galaxy clustering (LSS) to constrain the dark energy…
A new pairwise hybrid machine-learning/molecular mechanics (ML/MM) potential is introduced that is conceived for application to large, heterogeneous condensed-phase systems. The PhysNet ML method describes monomers and short-range dimer…
An ab initio calculation of nuclear physics from Quantum Chromodynamics (QCD), the fundamental SU(3) gauge theory of the strong interaction, remains an outstanding challenge. Here, we discuss the emergence of key elements of nuclear physics…
The particle contact model is important for powder simulations. Although several contact models have been proposed, their validity has not yet been well established. Therefore, we perform molecular dynamics (MD) simulations to clarify the…
In order to treat low-energy heavy-ion reactions, we make an extension of quantum molecular dynamics method. A phenomenological Pauli potential is introduced into effective interactions to approximate the nature of the Fermion many-body…
Functionals of the one-body reduced density matrix (1-RDM) are routinely minimized under Coleman's ensemble $N$-representability conditions. Recently, the topic of pure-state $N$-representability conditions, also known as generalized Pauli…
In this paper, we develop a multiscale hierarchy framework for objective molecular dynamics (OMD), a reduced order molecular dynamics with a certain symmetry, that connects it to the statistical kinetic equation, and the macroscopic…
Due to its non-crystalline nature, the glassy state has remained one the most exciting scientific challenges. To study such materials, Molecular Dynamics (MD) simulations have been extensively used because they provide a direct view into…
Quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations have been developed to simulate molecular systems, where an explicit description of changes in the electronic structure is necessary. However, QM/MM MD…
We consider quantum systems with energy constraints relative to a reference Hamiltonian. In general, quantum channels and continuous-time dynamics need not satisfy energy conservation. Physically meaningful channels, however, only introduce…
Employing a recently developed method that is numerically accurate within a model space simulating the real-time dynamics of few-body systems interacting with macroscopic environmental quantum fields, we analyze the full dynamics of an…
Boundary constraints in physical, environmental and engineering models restrict smooth states such as temperature to follow known physical laws at the edges of their spatio-temporal domain. Examples include fixed-state or fixed-derivative…
Quantum Molecular Dynamics models (QMD) are Monte Carlo approaches targeted at the description of nucleon-ion and ion-ion collisions. We have developed a QMD code, which has been used for the simulation of the fast stage of ion-ion…
We propose a new approach for the study of the time evolution of a factorized $N$-particle bosonic wave function with respect to a mean-field dynamics with a bounded interaction potential. The new technique, which is based on the control of…
We analyze the dynamics of quantum statistics in a harmonically trapped Bose-Einstein condensate, whose two-body interaction strength is controlled via a Feshbach resonance. From an initially non-interacting coherent state, the quantum…