Related papers: Large scale quantum simulations: C_60 impacts on a…
In quantum/classical (QM/CM) partitioning methods for multi-scale modeling, one is often forced to introduce uncontrolled phenomenological effects of the environment (CM) in the quantum (QM) domain as ab initio quantum calculations are…
The article considers the simulation of the formation of a multilayer nanocomposite, the combination of elements of which gives rise to the effect of a spin valve. The relevance and importance of the effects in the field of spintronics and…
We present fully ab-initio calculations of van der Waals coefficients for two different situations: i) the interaction between hydrogenated silicon clusters; and ii) the interactions between these nanostructures and a non metallic surface…
The current paper opens a series of papers that are aimed at the determination of barriers that govern the covalent coupling between partners of C60-based composites consisting of two or more fullerenes C60 (C60 dimer and oligomers) (Part…
We present a comprehensive end-to-end framework for simulating the real-time dynamics of chemical systems on a fault-tolerant quantum computer, incorporating both electronic and nuclear quantum degrees of freedom. An all-particle simulation…
The relevance of equilibrium in a multifragmentation reaction of very central $^{40}Ca+^{40}Ca$ collisions at 35 MeV/nucleon is investigated by using simulations of Antisymmetrized Molecular Dynamics (AMD). Two types of ensembles are…
Quantum-chemical simulations are essential for predicting energies of chemical reactions. Accurately solving the many-body Schr\"odinger equation for reagent and product states of most relevant chemical process is, however, unfeasible.…
Heavy-ion collisions can be simulated by means of comprehensive approaches, to include the many different reaction mechanisms which may contribute. QMD models and their relativistic extensions are examples of these approaches based on Monte…
The recently discovered coexistence of multifragmentation and residue production for the same total transverse energy of light charged particles can be well reproduced in numerical simulations of the heavy ion reactions. A detailed analysis…
Exposing a molecule to intense light pulses may bring this molecule to a nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been achieved in the understanding of…
We have explored new possible phases of 3D C60-based fullerites using semiempirical potentials and ab-initio density functional methods. We have found three closely related structures - two body centered orthorhombic and one body centered…
In this paper, we study nanoparticles with constituent atoms ranging from dozens to hundreds of them. These types of particles display structural and magnetic properties that strongly depend on the number of constituents N. The metal…
Friction between ordered, atomically smooth surfaces at the nanoscale (nanofriction) is often governed by stick-slip processes. To test long-standing atomistic models of such processes, we implement a synthetic nanofriction interface…
A 3D Cellular Automaton model developed by the authors to deal with the dynamics of N-body interactions has been adapted to investigate the head-on collision of two identical bound clusters of particles, and the ensuing process of…
We simulate the dynamics of varying density quasi-two-dimensional spin ensembles in solid-state systems, focusing on the nitrogen-vacancy centers in diamond. We consider the effects of various control sequences on the averaged dynamics of…
We explore the potential for hybrid development of quantum hardware where currently available quantum computers simulate open Cavity Quantum Electrodynamical (CQED) systems for applications in optical quantum communication, simulation and…
Quantum spin rings represent fundamental model systems that exhibit distinctive quantum phenomena-such as quantum critical behavior and quasiparticle excitations-arising from their periodic boundary conditions and enhanced quantum…
We simulate the liquid silicon surface with first-principles molecular dynamics in a slab geometry. We find that the atom-density profile presents a pronounced layering, similar to those observed in low-temperature liquid metals like Ga and…
Quantum metrology enables some of the most precise measurements. In the life sciences, diamond-based quantum sensing has enabled a new class of biophysical sensors and diagnostic devices that are being investigated as a platform for cancer…
We present new atomistic models of amorphous silicon (a-Si) and hydrogenated amorphous silicon (a-Si:H) surfaces. The a-Si model included 4096 atoms and was obtained using local orbital density functional theory. By analyzing a slab model…