Related papers: Incorporating Nuclear Quantum Effects in Molecular…
The development of quantum computers has been the stimulus that enables the realization of Quantum Machine Learning (QML), an area that integrates the calculational framework of quantum mechanics with the adaptive properties of classical…
The nucleon-nucleon ($NN$) potential is the residual interaction of the strong interaction in the low-energy region and is also the fundamental input to the study of atomic nuclei. Based on the non-perturbative properties of the quantum…
We investigate the limits of effectiveness of classical spin simulations for predicting free induction decays (FIDs) measured by solid-state nuclear magnetic resonance (NMR) on systems of quantum nuclear spins. The specific limits…
Molecular dynamics (MD) simulation with modified Brenner's reactive empirical bond order (REBO) potential is a powerful tool to investigate plasma wall interaction on divertor plates in a nuclear fusion device. However, MD simulation box's…
In order to improve the accuracy of molecular dynamics simulations, classical force fields are supplemented with a kernel-based machine learning method trained on quantum-mechanical fragment energies. As an example application, a…
In molecular dynamics (MD), systems are molecules made up of atoms, and the aim is to determine their evolution over time. MD is based on a numerical resolution algorithm, whose role is to apply the forces generated by the various…
The effect of isospin-dependent nuclear forces on the inner crust of neutron stars is modeled within the framework of Quantum Molecular Dynamics (QMD). To successfully control the density dependence of the symmetry energy of neutron-star…
The classical nucleation theory (CNT) and its modified versions provide a convenient framework for describing the nucleation process under the capillary approximation. However, these models often predict nucleation rates that depart…
Nowadays, interest in combining mathematical knowledge about phenomena and data from the physical system is growing. Past research was devoted to developing so-called high-fidelity models, intending to make them able to catch most of the…
The path-integral formulation of the statistical mechanics of quantum many-body systems is described, with the purpose of introducing practicaltechniques for the simulation of solids. Monte Carlo and molecular dynamics methods for…
An approach to correlated dynamics of quantum nuclei and electrons both in dynamical interaction with external environments is presented. This stochastic quantum molecular dynamics rests on a theorem that establishes a one-to-one…
An ab initio quantum-classical mixed scheme for the time evolution of electrode-device-electrode systems is introduced to study nuclear dynamics in quantum transport. Two model systems are discussed to illustrate the method. Our results…
Accurately modeling gas-surface collision dynamics presents a great challenge for theory, especially in the low energy (or temperature) regime where quantum effects are important. Here, a path integral based non-equilibrium ring polymer…
Simulations of nuclear magnetic resonance (NMR) experiments can be an important tool for extracting information about molecular structure and optimizing experimental protocols but are often intractable on classical computers for large…
We develop a formalism to model neutrino evolution encompassing both flavor and particle-antiparticle mixings and decohering collisions. Our results include a quantum kinetic equation (a set of coupled scalar equations) for the generalized…
A new Fermionic Molecular Dynamics (FMD) model based on a Skyrme functional is proposed in this paper. After introducing the basic formalism, some first applications to nuclear structure and nuclear thermodynamics are presented
Selected results of a classical simulation of N bodies in strong interaction are presented. The static properties of such classical systems are qualitatively similar to the known properties of atomic nuclei. The simulations of collisions…
This PhD thesis explores the potential of quantum computing to address computational challenges in high-energy physics (HEP). As the Standard Model (SM) leaves key questions unanswered and no signs of new physics have emerged since the…
In most simulations of nonrelativistic nuclear systems, the wave functions found solving the many-body Schr\"odinger equations describe the quantum-mechanical amplitudes of the nucleonic degrees of freedom. In those simulations the pionic…
The weak interactions of neutrinos with other Standard Model particles are well described within the Standard Model of particle physics. However, modern accelerator-based neutrino experiments employ nuclei as targets, where neutrinos…