Related papers: On the gradient for metallic systems with a local …
The structural, dynamical, and thermodynamical properties of diamond, graphite and layered derivatives (graphene, rhombohedral graphite) are computed using a combination of density-functional theory (DFT) total-energy calculations and…
We present an efficient algorithm for obtaining the gauge-invariant gradient expansion of the local density of states and the free energy of a clean superconductor. Our method is based on a new mapping of the semiclassical linearized Gorkov…
Building on the discussion in PRA 93, 042510 (2016), we present a systematic derivation of gradient corrections to the kinetic-energy functional and the one-particle density, in particular for two-dimensional systems. We derive the leading…
New formulas are given for the grand partition function of paraboson systems of order p with n orbitals and parafermion systems of order p with m orbitals. These formulas allow the computation of statistical and thermodynamic functions for…
We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…
The behavior of various thermodynamic functions in the dependence of degree of energy band occupation and temperature in the one-band tight binding approximation for the crystal was studied. The Fermi energy, density of states, degeneracy…
Within the Hartree-Fock approximation the ground state of the composite fermion metal is found. We observe that the single-particle energy spectrum is dominated by the logarithmic interaction exchange term which leads to an infinite jump of…
In this paper, a gradient flow model is proposed for conducting ground state calculations in Wigner formalism of many-body system in the framework of density functional theory. More specifically, an energy functional for the ground state in…
We develop a self-consistent first-principle method based on the density functional theory. Physical quantities, such as the density of states, Fermi energy and electron density are obtained using a time-dependent random state method…
A recently developed finite element approach for fully numerical atomic structure calculations [S. Lehtola, Int. J. Quantum Chem. 119, e25945 (2019)] is extended to the description of atoms with spherically symmetric densities via…
An ab initio Wannier-function-based approach to electronic ground-state calculations for crystalline solids is outlined. In the framework of the linear combination of atomic orbitals method the infinite character of the solid is rigorously…
We study Derrida's generalized random energy model in the presence of uniform external field. We compute the fluctuations of the ground state and of the partition function in the thermodynamic limit for all admissible values of parameters.…
Smearing techniques are widely used in first-principles calculations of metallic and magnetic materials, where they improve the accuracy of Brillouin zone sampling and lessen the impact of level-crossing instabilities. Smearing introduces a…
Statistical systems on random networks can be formulated in terms of partition functions expressed with integrals by regarding Feynman diagrams as random networks. We consider the cases of random networks with bounded but generic degrees of…
The multi-band Gutzwiller method, combined with calculations based on density functional theory, is employed to study total energy curves of the ferromagnetic ground state of Ni. A new method is presented which allows flow of charge between…
The derivation of electromagnetic gyrofluid equations is made systematic by using the Hermite polynomial form of the underlying delta-f gyrokinetic distribution function. The gyrokinetic free-energy functional is explicitly used to set up…
Calculating highly accurate thermochemical properties of condensed matter via wave function-based approaches (such as e.g. Hartree-Fock or hybrid functionals) has recently attracted much interest. We here present two strategies providing…
The multifractal scaling exponents are calculated for the critical wave function of a two-dimensional Dirac fermion in the presence of a random magnetic field. It is shown that the problem of calculating the multifractal spectrum maps into…
Medium field method is applied for studying valence electron behavior in metals. When different wave-vector electrons are attracted at low temperatures, distribution function gets discontinued. As a result, a specific energy gap occurs.
A self-consistent thermodynamic model of metallic system is presented. The expression for the Gibbs energy is derived, which incorporates elastic (static) energy, vibrational energy within the Debye model, and electronic part in Hartee-Fock…