Related papers: Incorporating Nuclear Quantum Effects in Molecular…
We develop a framework for simulating measure-preserving, ergodic dynamical systems on a quantum computer. Our approach provides a new operator-theoretic representation of classical dynamics by combining ergodic theory with quantum…
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…
In this work we illustrate the basic development of the constrained molecular dynamics applied to the N-body problem in nuclear physics. The heavy computational taskes related to quantum effects, to the presence of the "hard core" repulsive…
Noncommutative features are introduced into a relativistic quantum field theory model of nuclear matter, the quantum hadrodynamics-I nuclear model (QHD-I). It is shown that the nuclear matter equation of state (NMEoS) depends on the…
The traditional approach to nuclear physics encodes phase shift information in a nucleon-nucleon (NN) potential, producing a nucleon-level interaction that captures the sub-GeV consequences of QCD. A further reduction to the nuclear scale…
Accounting for nuclear quantum effects (NQEs) can significantly alter material properties at finite temperatures. Atomic modeling using the path-integral molecular dynamics (PIMD) method can fully account for such effects, but requires…
Molecular Dynamics (MD) simulations are essential for understanding the atomic-level behavior of molecular systems, giving insights into their transitions and interactions. However, classical MD techniques are limited by the trade-off…
The Minkowski operators (addition and substraction of sets in vectorial spaces) has been extensively used for Computer Graphics and Image Processing to represent complex shapes. Here we propose to apply those mathematical concepts to extend…
New edition of the review [EPJA 48, (2012) 152]. The increase in computational power has naturally led to new applications of mean-field (and beyond) methods. This is particularly the case of quasi-fission reactions. Since the first…
Mixed-quantum classical (MQC) methods for simulating the dynamics of molecules at metal surfaces have the potential to accurately and efficiently provide mechanistic insight into reactive processes. Here, we introduce simple two-dimensional…
A tutorial introduction to the technique of Molecular Dynamics (MD) is given, and some characteristic examples of applications are described. The purpose and scope of these simulations and the relation to other simulation methods is…
We discuss future directions in the development of classical hadrodynamics for extended nucleons, corresponding to nucleons of finite size interacting with massive meson fields. This new theory provides a natural covariant microscopic…
In this paper, we propose a cost-reduced method for finite-temperature molecular dynamics on a near-term quantum computer, Quantum Car-Parrinello molecular dynamics (QCPMD). One of the most promising applications of near-term quantum…
The mechanisms of physical and chemical interactions of low temperature plasmas with surfaces can be fruitfully explored using molecular dynamics (MD) simulations. MD simulations follow the detailed motion of sets of interacting atoms…
Classical molecular dynamics (MD) has been shown to be effective in simulating heat conduction in certain molecular junctions since it inherently takes into account some essential methodological components which are lacking with quantum…
Quantum effects of lattice vibration play a major role in many physical properties of condensed matter systems, including thermal properties such as specific heat, structural phase transition, as well as phenomena such as quantum crystal…
In this paper we propose an ab initio method to solve quantum many-body problems of molecular dynamics where both the electronic and the nuclear degrees are represented by ensembles of trajectories and guiding waves in physical space. Both…
Rigid bodies, made of smaller composite beads, are commonly used to simulate anisotropic particles with molecular dynamics or Monte Carlo methods. To accurately represent the particle shape and to obtain smooth and realistic effective pair…
The microscopic description of nuclear fission still remains a topic of intense basic research. Un- derstanding nuclear fission, apart from a theoretical point of view, is of practical importance for energy production and the transmutation…
The long-standing challenge to describing charged particle dynamics in strong classical electromagnetic fields is how to incorporate classical radiation, classical radiation reaction and quantized photon emission into a consistent unified…