Related papers: The statistical physics of multi-component alloys …
We explore different variants of the random phase approximation (RPA) to the correlation energy derived from closed-shell ring-diagram approximations to coupled cluster doubles theory. We implement these variants in range-separated…
The consistent and computationally efficient stochastic statistical approach (SSA) is suggested to study kinetics of nucleation and evolution of nano-sized precipitates in alloys. An important parameter of the theory is the size of locally…
We present here an augmented space recursive technique in the k-representation which include diagonal, off-diagonal and the environmental disorder explicitly : an analytic, translationally invariant, multiple scattering theory for phonons…
We present a theory based on Green's function formalism to study magnetism in disordered Heisenberg systems with long range exchange integrals. Disordered Green's function are decoupled within Tyablicov scheme and solved with a CPA method.…
The relative energies of different phases or polymorphs of molecular solids can be small, less than a kiloJoule/mol. Reliable description of such energy differences requires high quality treatment of electron correlations, typically beyond…
The principal component analysis (PCA), a mathematical tool commonly used in statistics, has recently been employed to interpret the $p_T$-dependent fluctuations of harmonic flow $v_n$ in terms of leading and subleading flow modes in heavy…
The vastness of the space of possible multicomponent metal alloys is hoped to provide improved structural materials but also challenges traditional, low-throughput materials design efforts. Computational screening could narrow this search…
Designing complex concentrated alloys (CCA), also known as high entropy alloys (HEA), requires reliable and accessible thermodynamic predictions due to vast space of possible compositions. Numerous semiempirical parameters have been…
A wide range of quasi-one-dimensional materials, consisting of weakly coupled chains, undergo three-dimensional phase transitions that can be described by a complex order parameter. A Ginzburg-Landau theory is derived for such a transition.…
The accurate computation of non-linear optical properties (NLOPs) in large polymers requires accounting for electronic correlation effects with a reasonable computational cost. The Random Phase Approximation (RPA) used in the adiabatic…
We extended and corrected Mott's two-band model for the composition-dependence of thermal and electrical conductivity in binary metal alloys based on high-throughput time-domain thermoreflectance (TDTR) measurements on diffusion multiples…
By the theory based on the equilibrium binding model, phase diagrams have been calculated for the poly rA poly rU system in the presence of Mg2+, Ni2+, Cd2+, with Na+ 0.1 M. Binding constants (KA, KU, KAU, KA2U) have been determined, the…
Using Gaussian integral transform techniques borrowed from functional-integral field theory and the replica trick we derive a version of the coherent-potential approximation (CPA) suited for describing ($i$) the diffusive (hopping) motion…
Analytical forces have been derived in the Lagrangian framework for several random phase approximation (RPA) correlated total energy methods based on the range separated hybrid (RSH) approach, which combines a short-range density functional…
The kinetics of ordering and concurrent ordering and clustering is analyzed with an equation of motion initially developed to account for dissipative processes in quantum systems. A simplified energy eigenstructure, or…
The connections between the Random Phase Approximation (RPA) and Many-Body Perturbation Theory (MBPT) and its all order generalisation, the Coupled- Cluster Theory (CCT) have been explored. Explicit expressions have been derived for the…
We present an ab-initio formalism for the calculation of transport properties in compositionally disordered systems within the framework of the Korringa-Kohn-Rostoker non-local coherent potential approximation. Our formalism is based upon…
In this paper, we suppose a possible extension of Gibbs ensemble theory so that it can provide a reasonable description to phase transitions and spontaneous symmetry breaking. The extension is founded on three hypotheses, and can be…
We present here the first-principles dynamical CPA (coherent potential approximation) combined with the tight-binding LMTO LDA+U method towards quantitative calculations of the electronic structure and magnetism at finite temperatures in…
The magnetic properties of solids are typically analyzed in terms of Heisenberg models where the electronic structure is approximated by interacting localized spins. However, even in such models the evaluation of thermodynamic properties…