Related papers: Simulation electronic thermes of two atoms molecul…
In order to understand the physics phenomea on the fundamental aspects, the software simulations are a good exercise to succed in this way. Some work of heat transport and molecular physics laboratory are studied in a comparative mode…
We have constructed a perturbation theory to treat interactions that can include the Coulomb interaction, describing a physical problem that is often encountered in nuclear physics. The Coulomb part is not treated perturbatively; the exact…
We investigate the influence of thermally activated internal molecular dynamics on the phase shifts of matter waves inside a molecule interferometer. While de Broglie physics generally describes only the center-of-mass motion of a quantum…
Simulation of warm dense matter requires computational methods that capture both quantum and classical behavior efficiently under high-temperature, high-density conditions. Currently, density functional theory molecular dynamics is used to…
The dynamics of the nuclear-spin quantum computer with large number (L=1000) of qubits is considered using a perturbation approach, based on approximate diagonalization of exponentially large sparse matrices. Small parameters are introduced…
The measurement of the electric dipole moment (EDM) is an excellent test of the standard model of particle physics, and the detection of a finite value is signal of a new source of CP violation beyond it. Among systems for which the EDM can…
A new simulated tempering method, which is referred to as simulated tempering umbrella sampling, for calculating the free energy of chemical reactions is proposed. First principles molecular dynamics simulations with this simulated…
The nuclear electric polarizability is theoretically analyzed using a sum rule derived from the longitudinal part of the forward Compton amplitude. Beyond the leading dipole contribution, this approach leads to the presence of…
At the Institute for Thermodynamics and Thermal Process Engineering (ITT) about 100 molecular models for pure substances have been developed so far. These models reproduce vapor pressure, saturated liquid density, and enthalpy of…
The model quantum system of fermions in a one dimensional harmonic oscillator potential is investigated by a molecular dynamics method at constant temperature. Although in quantum mechanics the equipartition theorem cannot be used like in…
The perturbative approach was adopted to develop a temperature-dependent version of non-relativistic quantum mechanics in the limit of low-enough temperatures. A generalized, self-consistent Hamiltonian was therefore constructed for an…
The flow of a thermoelectric current through a semiconductor of submicron dimensions is analyzed. The rate of surface relaxation of the energy is assumed to be much higher than the rate of electron-electron collisions. Under these…
This paper investigates the importance of radiative corrections for first-order phase transitions, with particular focus on the bubble-nucleation rate. All calculations are done with a strict power-counting, and observables are consistently…
We study a system of diffusing point particles in which any triplet of particles reacts and is removed from the system when the relative proximity of the constituent particles satisfies a predefined condition. Proximity-based reaction…
All density functional calculations of single-molecule transport to date have used continuous exchange-correlation approximations. The lack of derivative discontinuity in such calculations leads to the erroneous prediction of metallic…
An algebraic model based on Lie-algebraic and discrete symmetry techniques is applied to the analysis of thermodynamic vibrational properties of molecules. The local anharmonic effects are described by a Morse-like potential and the…
We study the dynamics of parallel tempering simulations, also known as the replica exchange technique, which has become the method of choice for simulation of proteins and other complex systems. Recent results for the optimal choice of the…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
We apply high-order many-body perturbation theory for the calculation of ground-state energies of closed-shell nuclei using realistic nuclear interactions. Using a simple recursive formulation, we compute the perturbative energy…
We compute corrections to the hard thermal (or dense) loop photon polarization tensor associated to a small mass $m$ of the fermions of an electromagnetic plasma at high temperature $T$ (or chemical potential $\mu$). To this aim we use the…