Related papers: Finite temperature external potential in crystalli…
Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the…
We develop an extension of the Gutzwiller approximation to finite temperatures based on the Dirac-Frenkel variational principle. Our method does not rely on any entropy inequality, and is substantially more accurate than the approaches…
The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic…
Two phenomenological approaches are currently used in the study of the vitreous state. One is based on the concept of fictive temperature introduced by Tool [Jour. Research Nat. Bur. Standards 34, 199 (1945)] and recently revisited by…
We present the first application of a new approach, proposed in [Journal of Physics G: Nuclear and Particle Physics, 43, 04LT01 (2016)] to derive coupling constants of the Skyrme energy density functional (EDF) from ab initio Hamiltonian.…
In this article, we present emerging fields of quantum chemistry at finite temperature. We discuss its recent developments on both experimental and theoretical fronts. First, we describe several experimental investigations related to the…
This article demonstrates an undergraduate experiment for the determination of specific heat capacities of various solids based on a calorimetric approach, where the solid vaporizes a measurable mass of liquid nitrogen. We demonstrate our…
The quasi-harmonic Debye approximation has been implemented within the AFLOW and Materials Project frameworks for high-throughput computational science (Automatic Gibbs Library, AGL), in order to calculate thermal properties such as the…
We briefly review the Thomas-Fermi statistical model of atoms in the classical non-relativistic formulation and in the generalised finite-nucleus relativistic formulation. We then discuss the classical generalisation of the model to finite…
The interquark potential in charmonium states is calculated for the first time in both the zero and non-zero temperature phases from a first-principles lattice QCD calculation. Simulations with two dynamical quark flavours were used with…
The Deng-Fan-Eckart (DFE) potential is as good as the Morse potential in studying atomic interaction in diatomic molecules. By using the improved Pekeris-type approximation, to deal with the centrifugal term, we obtain the bound-state…
We generalize the formalism proposed by Dalibard, Dupont-Roc, and Cohen-Tannoudji [the DDC formalism] in the fourth order for two atoms in interaction with scalar fields in vacuum to a thermal bath at finite temperature $T$, and then…
We investigate crystalline-like behavior of the spectral form factor (SFF) in unitary quantum systems with extremely strong eigenvalue repulsion. Using a low-temperature Coulomb gas as a model of repulsive eigenvalues, we derive the…
Extended X-ray absorption fine structure (EXAFS) spectra are sensitive to thermal disorder and are often used to probe local lattice dynamics. Variations in interatomic distances induced by atomic vibrations are described by the…
Dimensional reduction of finite temperature quantum field theories can be improved with help of continous renormalisation group steps. The method is applied to the integration of the lowest non-static ($n=\pm 1$) modes of the finite…
A theory for the microscopic structure and the vibrational properties of soft sphere glass at finite temperature is presented. With an effective potential, derived here, the phase diagram and vibrational properties are worked out around the…
We study the dynamical thermoelectric transport in metals subjected to the electron-impurity and the electron-phonon interactions using the memory function formalism. We introduce a generalized Drude form for the Seebeck coefficient in…
We investigate the thermodynamics of a crystalline solid applying q-deformed algebra of Fibonacci oscillators through the generalized Fibonacci sequence of two real and independent deformation parameters q1 and q2. We based part of our…
Charge density waves (CDW) are modulations of the electron density and the atomic lattice that develop in some crystalline materials at low temperature. We report an unusual example of a CDW in BaFe$_2$Al$_9$ below 100 K. In contrast to the…
In this Tutorial, we describe the use of the quasiharmonic approximation and first-principles density functional theory (DFT) to calculate and analyze the thermal expansion of insulating solids. We discuss the theory underlying the…