Related papers: Hidden scale invariance of metals
We calculate properties like equilibrium lattice parameter, bulk modulus and monovacancy formation energy for nickel (Ni), iron (Fe) and chromium (Cr) using Kohn-Sham density functional theory (DFT). We compare relative performance of local…
We present an accurate and efficient finite-difference formulation and parallel implementation of Kohn-Sham Density (Operator) Functional Theory (DFT) for non periodic systems embedded in a bulk environment. Specifically, employing…
Iron phosphate glasses (IPG) have been proposed as futuristic glass material for nuclear waste immobilization, anode material for lithium batteries and also as bioactive glass. In the last decade, there have been attempts to propose…
The article studies the different physical, vibrational, nonlinear optical, and thermodynamical properties of higher homologs 5O.m (m = 14,16) liquid crystalline compounds using density functional theory. The optimized structure of 5O.m (m=…
Between 19 and 54 GPa, potassium has a complex composite incommensurate host-guest structure which undergoes two intraphase transitions over this pressure range. The temperature dependence of these host-guest phases is further complicated…
The interplay of nematic order and phase separation in solutions of semiflexible polymers in solvents of variable quality is investigated by density functional theory (DFT) and molecular dynamics (MD) simulations. We studied coarse-grained…
We thoroughly analyze the divergences of the irreducible vertex functions occurring in the charge channel of the half-filled Hubbard model in close proximity to the Mott metal-insulator transition (MIT). In particular, by systematically…
Using angle-resolved photoemission spectroscopy (ARPES) and density functional theory (DFT), an experimental and theoretical study of changes in the electronic structure (dispersion dependencies) and corresponding modification of the energy…
Although the classical density functional theory (DFT) of inhomogeneous fluids was formulated more than four decades ago, its application to broken symmetry phases of molecular systems remained a challenge. Approximate free energy…
In the realm of quantum chemistry, the accurate prediction of electronic structure and properties of nanostructures remains a formidable challenge. Density Functional Theory (DFT) and Density Matrix Renormalization Group (DMRG) have emerged…
Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion (ICF) applications. The work horse of warm dense…
The design of novel cathode materials for Li-ion batteries would greatly benefit from accurate first-principles predictions of structural, electronic, and magnetic properties as well as intercalation voltages in compounds containing…
It is shown that the enthalpy of any close packed structure for a given element can be characterised as a linear expansion in a set of continuous variables $\alpha_n$ which describe the stacking configuration. This enables us to represent…
Properties of hot and dense matter are calculated in the framework of quantum hadro-dynamics by including contributions from two-loop (TL) diagrams arising from the exchange of iso-scalar and iso-vector mesons between nucleons. Our…
Correlation-driven metal-insulator transitions and temperature-driven quantum-coherent-to-incoherent crossovers in correlated electron systems underpin the doping, temperature and frequency-resolved evolution of physical responses.…
The metal-insulator transition (MIT) observed in two-dimensional (2D) systems is apparently contradictory to the well known scaling theory of localization. By investigating the conductance of disordered one-dimensional systems with a finite…
We study equilibrium configurations of non-Euclidean plates, in which the reference metric is uniaxially periodic. This work is motivated by recent experiments on thin sheets of composite thermally responsive gels [1]. Such sheets bend…
Gaussian Process Regression-based Gaussian Approximation Potential has been used to develop machine-learned interatomic potentials having density-functional accuracy for free sodium clusters. The training data was generated from a large…
Fluids with competing short range attraction and long range repulsive interactions between the particles can exhibit a variety of microphase separated structures. We develop a lattice-gas (generalised Ising) model and analyse the phase…
The description of fluid mixtures molecular behavior is significant for various industry fields due to the complex composition of fluid found in nature. Statistical mechanics approaches use intermolecular interaction potential to predict…