Related papers: Constrained Molecular Dynamics Simulations of Atom…
We compute the ground state energy of atoms and quantum dots with a large number N of electrons. Both systems are described by a non-relativistic Hamiltonian of electrons in a d-dimensional space. The electrons interact via the Coulomb…
A multiscale approach was adopted for the calculation of confined states in self-assembled semiconductor quantum dots (QDs). While results close to experimental data have been obtained with a combination of atomistic strain and…
We simulate the dynamics of a quantum dot coupled to the single resonating mode of a metal nano-particle. Systems like this are known as metamolecules. In this study, we consider a time-dependent driving field acting onto the metamolecule.…
We develop a model of molecular binding based on the Bohr-Sommerfeld description of atoms together with a constraint taken from conventional quantum mechanics. The model can describe the binding energy curves of H2, H3 and other molecules…
The accurate incorporation of nuclear quantum effects in large-scale molecular dynamics (MD) simulations remains a significant challenge. Recently, we combined constrained nuclear-electronic orbital (CNEO) theory with classical MD and…
We introduce a combined molecular dynamics (MD) and quantum trajectories (QT) code to simulate the effects of near-resonant optical fields on state-vector evolution and particle motion in a collisional system. In contrast to collisionless…
By considering momentum transfer in the Fermi constraint procedure, the stability of the initial nuclei and fragments produced in heavy-ion collisions can be further improved in the quantum molecular dynamics simulations. The case of the…
Quantum molecular dynamics is applied to study the ground state properties of nuclear matter at subsaturation densities. Clustering effects are observed as to soften the equation of state at these densities. The structure of nuclear matter…
A general prescription for the treatment of constrained quantum motion is outlined. We consider in particular constraints defined by algebraic submanifolds of the quantum state space. The resulting formalism is applied to obtain solutions…
Molecular dynamics simulations are indispensable for exploring the behavior of atoms and molecules. Grounded in quantum mechanical principles, quantum molecular dynamics provides high predictive power but its computational cost is dominated…
In this work, we present analytical solution of Schr\"odinger equation of confined pseudoharmonic potential in presence of a moving boundary condition, for an arbitrary angular momentum state. It turns out that an important quantity to…
We calculate the Equation of State of a quark system interacting through a phenomenological potential: the Richardson's potential, at finite baryon density and zero temperature. In particular we study three different cases with different…
The curse of dimensionality (COD) limits the current state-of-the-art {\it ab initio} propagation methods for non-relativistic quantum mechanics to relatively few particles. For stationary structure calculations, the coupled-cluster (CC)…
We present a substantial extension of our constraint-based approach for development of orbital-free (OF) kinetic-energy (KE) density functionals intended for the calculation of quantum-mechanical forces in multi-scale molecular dynamics…
We present here a first application of the Fermionic Molecular Dynamics (FMD) approach to low-energy nuclear reactions, namely the $^3$He($\alpha$,$\gamma$)$^7$Be radiative capture reaction. We divide the Hilbert space into an external…
We give an overview of the two different methods that have been introduced in order to describe the dynamics of constrained quantum systems; the symplectic formulation and the metric formulation. The symplectic method extends the work of…
This paper examines the parameter regimes in which coupled atomic and molecular Bose-Einstein condensates do not obey the Gross-Pitaevskii equation. Stochastic field equations for coupled atomic and molecular condensates are derived using…
In this paper a new formulation of quantum dynamics of totally constrained systems is developed, in which physical quantities representing time are included as observables. In this formulation the hamiltonian constraints are imposed on a…
We present the construction of molecular force fields for small molecules (less than 25 atoms) using the recently developed symmetrized gradient-domain machine learning (sGDML) approach [Chmiela et al., Nat. Commun. 9, 3887 (2018); Sci.…
We analytically and numerically study the ground state and collective dynamics of Bose-Einstein condensates in two traps: a Newtonian potential and a logarithmic potential inspired by Modified Newtonian Dynamics (MOND). In the ground state,…