相关论文: Molecular association at the microscopic level
A melting transition for a system of hard spheres interacting by a repulsive Yukawa potential of DLVO form is studied. To find the location of the phase boundary, we propose a simple theory to calculate the free energies for the coexisting…
We devise automated workflows for the calculation of Helmholtz and Gibbs free energies and their temperature and pressure dependence and provide the corresponding computational tools. We employ non-equilibrium thermodynamics for evaluating…
A lower bound is derived on the free energy (per unit volume) of a homogeneous Bose gas at density $\rho$ and temperature $T$. In the dilute regime, i.e., when $a^3\rho \ll 1$, where $a$ denotes the scattering length of the pair-interaction…
The Helmholtz free energy density is parametrized as a function of temperature and baryon density near the chiral critical point of QCD. The parametrization incorporates the expected critical exponents and amplitudes. An expansion away from…
Based on the Pomeranchuk theorem, one constructs the $\delta(s)$ parameter to measure the difference between experimental data for the particle-particle and particle-antiparticle total cross section at the same energy. The experimental data…
Atom-in-jellium calculations of the Einstein frequency were used to calculate the mean displacement of an ion over a wide range of compression and temperature. Expressed as a fraction of the Wigner-Seitz radius, the displacement is a…
One considers the motion of a test particle in an homogeneous fluid in equilibrium at temperature $T$, undergoing dissipative collisions with the fluid particles. It is shown that the corresponding linear Boltzmann equation still posseses a…
Using molecular simulation, we determine Ginzburg-Landau free energy functions for molecular fluids. To this aim, we extend the Expanded Wang-Landau method to calculate the partition functions, number distributions and Landau free energies…
We study the molecular mode coupling theory for a liquid of diatomic molecules. The equations for the critical tensorial nonergodicity parameters ${\bf F}_{ll'}^m(q)$ and the critical amplitudes of the $\beta$ - relaxation ${\bf…
First steps towards developing a new perturbation theory for molecular liquids are taken. By choosing a new form of splitting the site-site potential functions between molecules, we will get a set of atomic fluids as the reference system…
We propose an experimental approach for determining thermodynamic properties of ultracold atomic gases with short-range interactions. As a test case, we focus on the one-dimensional (1D) Bose gas described by the integrable Lieb-Liniger…
By using the recently generalized version of Newton Shell Theorem analytical equations are derived to calculate the electric interaction energy between two separated charged spheres surrounded outside and inside by electrolyte. This…
In this work, we establish a general theory of phase transitions and quantum entanglement in the equilibrium state at arbitrary temperatures. First, we derived a set of universal functional relations between the matrix elements of two-body…
We extract values for the free symmetry energy as a function of the fragment size (the proton number Z) from antisymmetrized molecular dynamics (AMD) calculations of calcium collisions. Simple statistical physics describe well the…
The Helmholtz free energy F of the interacting 2-D electron fluid is calculated nonperturbatively using a mapping of the quantum fluid to a classical Coulomb fluid [Phys. Rev. Letters, vol. 87, 206404 (2001)]. For density parameters rs such…
Starting from the Helmholtz free energy we calculate analytically first- and second-order derivatives, as internal energy and specific heats, for the ideal system and the exchange and correlation interactions covering a broad range of…
Free energy calculations in molecular simulations have a variety of applications including determining the strength of molecular processes such as solvation and binding. It has been recently shown that when removing the VDW and Coulomb…
An efficient all-electron G$^0$W$^0$ method and a quasiparticle selfconsistent GW (QSGW) method for molecules are proposed in the molecular orbital space with the full random phase approximation. The convergence with basis set is examined.…
The independent atom ansatz of density functional theory yields an accurate analytical expression for dynamic correlation energy in the H$_{2}$ molecule: $E_{c} = 0.5(1 - \sqrt{2})(ab|ba)$ for the atom-additive self-consistent density $\rho…
An equilibrium theory of classical fluids based on the space distribution among the particles is derived in the framework of the energy minimization method. This study is motivated by current difficulties of evaluation of optical properties…