Related papers: pgm: A Python package for free energy calculations…
The phase diagram of ice is studied by a quasi-harmonic approximation. The free energy of all experimentally known ice phases has been calculated with the flexible q-TIP4P/F model of water. The only exception is the high pressure ice X, in…
{\em Ab initio} techniques based on density functional theory in the projector-augmented-wave implementation are used to calculate the free energy and a range of other thermodynamic properties of liquid iron at high pressures and…
We extend the effective dynamical quasiparticle model (DQPM) - constructed for the description of non-perturbative QCD phenomena of the strongly interacting quark-gluon plasma (QGP) - to large baryon chemical potentials, $\mu_B$, including…
We present a pseudopotential-based plane-wave implementation of the rigid muffin-tin approximation (RMTA), offering a computationally efficient alternative to its traditional use in all-electron codes. This approach enables the evaluation…
The thermal properties of silver are calculated within the quasi-harmonic approximation, by using phonon dispersions from density-functional perturbation theory, and the pseudopotential plane-wave method. The resulting free energy provides…
Grain boundary (GB) properties greatly influence the mechanical, electrical, and thermal response of polycrystalline materials. Most computational studies of GB properties at finite temperatures use molecular dynamics (MD), which is…
Effective harmonic methods allow for calculating temperature dependent phonon frequencies by incorporating the anharmonic contributions into an effective harmonic Hamiltonian. The systematic errors arising from such an approximation are…
We consider the thermodynamics of a black hole coupled to thermal radiation in a spatially finite (spherical) region. Thermodynamic state functions are derived in the canonical ensemble, defined by elements of radius $r_o$ and boundary…
We extend the capabilities of correlation energy functionals based on the adiabatic-connection fluctuation-dissipation theorem by implementing the analytical atomic forces within the random phase approximation (RPA), in the context of plane…
Starting from a general many-body fermionic Hamiltonian, we derive the equations of motion (EOM) for nucleonic propagators in a superfluid system. The resulting EOM is of the Dyson type formulated in the basis of Bogoliubov's…
Free electron approximation for electron states in poly($p$-phenylene vinylene) and other conjugated systems is developed. It provides simple and clear analytical expressions for energies of electron states and for wave functions. The…
The phonon and thermodynamic properties of rare-earth-aluminum intermetallics AlRE (RE=Y, Gd, Pr, Yb) with B2-type structure are investigated by performing density functional theory and density functional perturbation theory within the…
Selective enhancement (>10^3) of harmonics extending to the water window (~4nm) generated in an argon gas filled straight bore capillary waveguide is demonstrated. This enhancement is in good agreement with modeling which indicates that…
This report presents the application of polynomial regression for estimating free energy differences using thermodynamic integration. We employ linear regression to construct a polynomial that optimally fits the thermodynamic integration…
We study the structural effects produced by the quantization of vibrational degrees of freedom in periodic crystals at zero temperature. To this end we introduce a methodology based on mapping a suitable subspace of the vibrational manifold…
The random phase approximation (RPA) and the $GW$ approximation share the same total energy functional but RPA is defined on a restricted domain of Green's functions determined by a local Kohn-Sham (KS) potential. In this work, we perform…
The self-consistent Theory of Finite Fermi Systems (TFFS) is consistently generalized for the case of accounting for phonon coupling (PC) effects in the energy region of pygmy- and giant multipole resonances (PDR and GMR) in magic nuclei…
We analyze free energy and specific heat for fermions interacting with gapless bosons at a quantum-critical point (QCP) in a metal. We use the Luttinger-Ward-Eliashberg formula for the free energy in the normal state, which includes…
The declining synchronous inertia in power systems undergoing the energy transition increases the sensitivity of system frequency to generation and interconnector disturbances, making accurate frequency risk quantification increasingly…
We describe a method to compute thermodynamic quantities in the harmonic approximation for identical bosons and fermions in an external confining field. We use the canonical partition function where only energies and their degeneracies…