Related papers: A first-principles global multiphase equation of s…
The equation of state for dense fluids has been derived within the framework of the Sutherland and Katz potential models. The equation quantitatively agrees with experimental data on the isothermal compression of water under extrapolation…
Using path integral Monte Carlo (PIMC) and density functional molecular dynamics (DFT-MD) simulation methods, we compute a coherent equation of state (EOS) of nitrogen that spans the liquid, warm dense matter (WDM), and plasma regimes.…
We consider the multiverse in the intrinsically quantum mechanical framework recently proposed in Refs. [1,2]. By requiring that the principles of quantum mechanics are universally valid and that physical predictions do not depend on the…
The energy levels of hydrogen and helium atoms in strong magnetic fields are calculated in this study. The current work contains estimates of the binding energies of the first few low-lying states of these systems that are improvements upon…
A non-moving electron hydrogen model is proposed, resolving a long standing contradiction (94 years) in the hydrogen atom. This, however, forces to not use the "in an orbit point particle kinetic energy" as the phenomenon responsible for…
Ab initio thermodynamics is a widespread, computationally efficient approach to predict the stable configuration of a surface in contact with a surrounding (gas or liquid) environment. In a prevalent realization of this approach, this…
We substantiate the need for account of the proper electromagnetic field of the electron in the canonical problem of hydrogen in relativistic quantum mechanics. From mathematical viewpoint, the goal is equivalent to determination of the…
We, for the first time, report a first-principle proof of the equations of state used in the hydrodynamic theory for integrable systems, termed generalized hydrodynamics (GHD). The proof makes full use of the graph theoretic approach to…
The first-principle method of mathematical modeling was used to calculate the structural, electronic, phonon, and other characteristics of the normal metallic phase of hydrogen at a pressure of 500 GPa. It has been shown that metal hydrogen…
A full-dimensional molecular model of water, HBB2-pol, derived entirely from first principles, is introduced and employed in computer simulations ranging from the dimer to the liquid. HBB2-pol provides excellent agreement with the measured…
The thesis focuses on the prediction of solvation thermodynamics using integral equation theories. Our main goal is to improve the approach using a rational correction. We achieve it by extending recently introduced pressure correction, and…
The determination of thermal and vibrational relaxation rates of triatomic systems suitable for application in hypersonic model calculations is discussed. For this, potential energy surfaces for ground and electronically excited state…
Choice models for populations of agents on graphs are studied in terms of statistical thermodynamics. Equations of state are derived and discussed for different connectivity schemes, utility approximations, and temperature and volume…
Validation is often defined as the process of determining the degree to which a model is an accurate representation of the real world from the perspective of its intended uses. Validation is crucial as industries and governments depend…
Solving the ground state and the ground-state properties of quantum many-body systems is generically a hard task for classical algorithms. For a family of Hamiltonians defined on an $m$-dimensional space of physical parameters, the ground…
We study the electronic excitation spectra in solid molecular hydrogen (phase I) at ambient temperature and 5-90 GPa pressures using Quantum Monte Carlo methods and Many-Body Perturbation Theory. In this range, the system changes from a…
Supersolids are theoretically predicted quantum states that break the continuous rotational and translational symmetries of liquids while preserving superfluid transport properties. Over the last decade, much progress has been made in…
A steady state of a granular gas with homogeneous granular temperature, no mass flow, and nonzero heat flux is studied. The state is created by applying an external position--dependent force or by enclosing the grains inside a curved…
The resource-theoretic approach to quantum thermodynamics assumes complete knowledge of the thermal equilibrium against which thermodynamic resources are defined. In practice, however, this state is determined by the system Hamiltonian and…
We present an implementation of alchemical free energy simulations at the quantum mechanical level by directly interpolating the electronic Hamiltonian. The method is compatible with any level of electronic structure theory and requires…