Related papers: Exact quantum dynamics background of dispersion in…
Slater determinants have underpinned quantum chemistry for nearly a century, yet their full potential has remained challenging to exploit. In this work, we show that a variational wavefunction composed of a few hundred optimized…
Beyond the scope of space-coding metasurfaces, space-time digital metasurfaces can substantially expand the application scope of digital metamaterials in which simultaneous manipulation of electromagnetic waves in both space and frequency…
This thesis has been devoted to the study of different properties of hadrons with one and two heavy quarks $c$ and/or $b$. All calculations have been done in the framework of a nonrelativistic constituent quark model. In order to check the…
The computation of the nuclear quantum dynamics of molecules is challenging, requiring both accuracy and efficiency to be applicable to systems of interest. Recently, theories have been developed for employing time-dependent basis functions…
There is enormous recent interest in weak, van der Waals-type (vdW) interactions due to their fundamental relevance for two-dimensional materials and the so-called vdW heterostructures. Tackling this problem using computer simulation is…
The quantum van der Waals (QvdW) extension of the ideal hadron resonance gas (HRG) model which includes the attractive and repulsive interactions between baryons -- the QvdW-HRG model -- is applied to study the behavior of the baryon number…
We investigate the full pair-distribution function of a homogeneous suspension of spherical active Brownian particles interacting by a Weeks-Chandler-Andersen potential in two spatial dimensions. The full pair-distribution function depends…
We have simulated a system of classical particles confined on the surface of a sphere interacting with a repulsive $r^{-12}$ potential. The same system simulated on a plane with periodic boundary conditions has van der Waals loops in…
This thesis investigates the jet-medium interactions in a Quark-Gluon Plasma using a hydrodynamical model. It deals with the creation of Mach cones which are supposed to exhibit a characteristic structure in the measured angular particle…
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…
A numerical model is built, simulating the principles of kinetic gas theory, to predict pressures of molecules in a spherical pressure vessel; the model tracks a single particle and multiplies the force on the spherical walls by a mole of…
A calculation of the inelastic scattering rate of Xe atoms on Cu(111) is presented. We focus in the regimes of low and intermediate velocities, where the energy loss is mainly associated to the excitation electron-hole pairs in the…
In the study of weakly turbulent wave systems possessing incomplete self-similarity it is possible to use dimensional arguments to derive the scaling exponents of the Kolmogorov-Zakharov spectra, provided the order of the resonant wave…
The dispersion component of the van der Waals (vdW) interaction in low-dimensional metals is known to exhibit anomalous "Type-C non-additivity" [Int. J. Quantum Chem. 114, 1157 (2014)]. This causes dispersion energy behavior, at…
Collisions of atoms and molecules with metal surfaces create electronic excitations in the metal, leading to nonadiabatic energy dissipation, inelastic scattering, and sticking. Mixed quantum-classical molecular dynamics simulation methods,…
We show that the Gaussian Approximation Potential machine learning framework can describe complex magnetic potential energy surfaces, taking ferromagnetic iron as a paradigmatic challenging case. The training database includes total…
The two-flavor quark-meson model is used as a low-energy effective model for QCD to study inhomogeneous chiral condensates at finite %temperature $T$ baryon chemical potential $\mu_B$. The parameters of the model are determined by matching…
The mixed density operator for coarsegrained eigenlevels of a static Hamiltonian is represented in phase space by the spectral Wigner function, which has its peak on the corresponding classical energy shell. The action of trajectory…
Here we a present a density functional theory study of pentacene ultra-thin films on flat [(111)] and vicinal [(455)] Au surfaces. We have performed crystal and electronic structure calculations by using PBE and optB86b-vdW functionals and…
We study physics on $\rho(770)$ and $\omega(782)$ in framework of chiral constituent quark model. The effective action is derived by proper vertex method, which can capture all order information of chiral expansion. The $N_c^{-1}$ expansion…