相关论文: Quantum Stress Focusing in Descriptive Chemistry
We introduce an orbital free electron density functional approximation based on alchemical perturbation theory. Given convergent perturbations of a suitable reference system, the accuracy of popular self-consistent Kohn-Sham density…
We study alchemical atomic energy partitioning as a method to estimate atomisation energies from atomic contributions which are defined in physically rigorous and general ways through use of the uniform electron gas as a joint reference. We…
Quantum-mechanically-driven charge polarization and charge transfer are ubiquitous in biomolecular systems, controlling reaction rates, allosteric interactions, ligand-protein binding, membrane transport, and dynamically-driven structural…
Based on the variational field theory framework, we extend our previous mean-field formalism, taking into account the electrostatic correlations of the ions. We employ a general covariant approach and derive a total stress tensor that…
The properties of a quantum dissipative scalar field is analyzed by Caldeira-Leggett model in strong-coupling regime. The Lagrangian of the total system is canonically quantized and the full Hamiltonian is diagonalized using Fano technique.…
We calculate the energy density and pressure of a scalar field after its decoupling from a thermal bath in the spatially flat Friedman-Lema\^itre-Robertson-Walker space-time, within the framework of quantum statistical mechanics. By using…
Entanglement, a fundamental phenomenon of quantum theory, has recently been observed in processes in high-energy physics. This opens new avenues for probing quantum effects in relativistic regimes, but also poses conceptual and technical…
We derive the expressions for configurational forces in Kohn-Sham density functional theory, which correspond to the generalized variational force computed as the derivative of the Kohn-Sham energy functional with respect to the position of…
Theoretical research into many-body quantum systems has mostly focused on regular structures which have a small, simple unit cell and where a vanishingly small number of pairs of the constituents directly interact. Motivated by advances in…
In this thesis we deal with different aspects of quantum field theory, particularly in non-perturbative but also perturbative regimes, applied to the intellectual construction that is the Standard Model for Particle Physics (SM), but also…
We study the stress-energy tensor of a massless, conformally coupled, quantum scalar field in a rigidly-rotating thermal state on three- and four-dimensional anti-de Sitter space-time. We first find the stress-energy tensor using…
In the field of quantum chaos, the study of energy levels plays an important role. The aim of this review paper is to critically discuss some of the main contributions regarding the connection between classical dynamics, semi-classical…
Point-form relativistic quantum mechanics is used to derive an expression for the electromagnetic form factor of a pseudoscalar meson for space-like momentum transfers. The elastic scattering of an electron by a confined quark-antiquark…
This dissertation addresses two aspects of the theory and simulation of stress-diffusion coupling in semiconductors. The first part is a study of the role of kinetics in the formation of pits in stressed thin films. The second part…
Polymer self-consistent field theory techniques are used to find radial electron densities and total binding energies for isolated atoms. Quantum particles are modelled as Gaussian threads with ring-polymer architecture in a four…
It is shown that in adiabatic approximation for nuclei the many-component Coulomb system cannot be described on the basis of the grand canonical ensemble. Using the variational Bogolyubov's procedure for the free energy, the Hohenberg-Kohn…
A quantum kinetic theory for correlated charged-particle systems in strong time-dependent electromagnetic fields is developed. Our approach is based on a systematic gauge-invariant nonequilibrium Green's functions formulation. We…
Quantum effects of plasmonic phenomena have been explored through ab-initio studies, but only for exceedingly small metallic nanostructures, leaving most experimentally relevant structures too large to handle. We propose instead an…
Classical polarizable approaches have become the gold standard for simulating complex systems and processes in the condensed phase. These methods describe intrinsically dissipative polarizable media, requiring a formal definition within the…
The closed analytical expression for the electron density of states function in a rectangular lattice is derived in an elementary way in terms of complete elliptic integrals of the first kind. The lattice can be treated as a deformed square…