Related papers: Constrained Molecular Dynamics Simulations of Atom…
We define the state of minimum energy while the expectation values of the field operators and their time derivatives in a determined moment in such a state are constrained. As an axiom, we consider such a state as the background of the…
We extend ring-polymer molecular dynamics (RPMD) to allow for the direct simulation of general, electronically non-adiabatic chemical processes. The kinetically constrained (KC) RPMD method uses the imaginary-time path-integral…
We discuss a number of novel applications of Quantum Chromodynamics to nuclear structure and dynamics, such as the reduced amplitude formalism for exclusive nuclear amplitudes. We particularly emphasize the importance of light-cone…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
Conventional molecular dynamics simulations macromolecules require long computational times because the most interesting motions are very slow compared with the fast oscillations of bond lengths and bond angles that limit the integration…
Based on a two-mode boson model, we study nonclassical properties of the atom-molecule Bose-Einstein condensate. The effects of nonlinear collisions on the dynamics of the molecular formation is studied both in classical and quantum…
A new methodology is developed to integrate numerically the equations of motion for classical many-body systems in molecular dynamics simulations. Its distinguishable feature is the possibility to preserve, independently on the size of the…
With the continuous growth of processing power for scientific computing, first principles Born-Oppenheimer molecular dynamics (MD) simulations are becoming increasingly popular for the study of a wide range of problems in materials science,…
If constraints are imposed on a macromolecule, two inequivalent classical models may be used: the stiff and the rigid one. This work studies the effects of such constraints on the Conformational Equilibrium Distribution (CED) of the model…
Linear cosmological perturbations of a large class of modified gravity and dark energy models can be unified in the effective field theory of cosmic acceleration, encompassing Horndeski scalar-tensor theories and beyond. The fully available…
Molecular dynamics (MD) simulations employing classical force fields constitute the cornerstone of contemporary atomistic modeling in chemistry, biology, and materials science. However, the predictive power of these simulations is only as…
The Improved Quantum Molecular Dynamics model is further developed by introducing new parameters in interaction potential energy functional based on Skyrme interaction of SkM$^{*}$ and SLy series. The properties of ground states of selected…
We develop a combined machine learning (ML) and quantum mechanics approach that enables data-efficient reconstruction of flexible molecular force fields from high-level ab initio calculations, through the consideration of fundamental…
Classical molecular dynamics (MD) is a well established and powerful tool in various fields of science, e.g. chemistry, plasma physics, cluster physics and condensed matter physics. Objects of investigation are few-body systems and…
In this review article, we first briefly introduce the transport theory and quantum molecular dynamics model applied in the study of the heavy ion collisions from low to intermediate energies. The developments of improved quantum molecular…
Strongly interacting matter such as nuclear or quark matter leads to few-body bound states and correlations of the constituents. As a consequence quantum chromodynamics has a rich phase structure with spontaneous symmetry breaking,…
We present an accelerated ``on-the-fly'' coupled-cluster path-integral molecular dynamics (PIMD) method for finite-temperature simulations in which electron correlation and nuclear quantum effects are treated simultaneously. The approach is…
The effects of the many-body correlations with respect the MF description characterizing the Constrained Molecular Dynamics are discussed in the case of finite and zero range effective microscopic interactions. In particular, for the system…
We report recent progress on the phase space formulation of quantum mechanics with coordinate-momentum variables, focusing more on new theory of (weighted) constraint coordinate-momentum phase space for discrete-variable quantum systems.…
There has been recent interest in the cosmological consequences of energy-momentum-powered gravity models, in which the matter side of Einstein's equations is modified by the addition of a term proportional to some power, $n$, of the…