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A free-energy functional for a crystal that contains both the symmetry conserved and symmetry broken parts of the direct pair correlation function is developed. The free-energy functional is used to investigate the crystallization of fluids…
We consider an isothermal machine composed of two Brownian particles (say particle A and B) connected by a harmonic spring. A constant load is attached to particle A, and the particle B is trapped in a harmonic confinement whose minimum is…
Theoretical frameworks used to qualitatively and quantitatively describe nuclear dynamics in solids are often based on the harmonic approximation. However, this approximation is known to become inaccurate or to break down completely in many…
A single-domain nanomagnet, shaped like a thin elliptical disk with small eccentricity, has a double well potential profile with two degenerate energy minima separated by a small barrier of a few kT (k = Boltzmann constant and T = absolute…
Solid-state high harmonic generation spectroscopy (sHHG) is a promising technique for studying electronic structure, symmetry, and dynamics in condensed matter systems. Here, we report on the implementation of an advanced sHHG spectrometer…
An initial stress within a solid can arise to support external loads or from processes such as thermal expansion in inert matter or growth and remodelling in living materials. For this reason it is useful to develop a mechanical framework…
The low energy properties of different one-dimensional fermionic lattice models are investigated using the bosonization technique. We attach much importance to a proper consideration of the Klein factors which are neglected or inaccurately…
In the preceding paper, we developed an athermal shear-transformation-zone (STZ) theory of amorphous plasticity. Here we use this theory in an analysis of numerical simulations of plasticity in amorphous silicon by Demkowicz and Argon (DA).…
We present a first-principles machine-learning computational framework to investigate anharmonic effects in polarization-orientation (PO) Raman spectra of molecular crystals, focusing on anthracene and naphthalene. By combining machine…
Making use of first-principles calculations we analyze the effect of quantum ionic fluctuations and lattice anharmonicity on the crystal structure and superconductivity of I-43m CH4-H3S, one of the lowest enthalpy structures in the C-S-H…
Solid-state high-harmonic spectroscopy allows the study of strongly driven ultrafast electron dynamics. Microscopically, high harmonics are generated by strong-laser-field acceleration of electron-hole pairs through the lattice. At finite…
We study the effects of atomic vibrations on the solid-state chemical shielding tensor using first principles density functional theory calculations. At the harmonic level, we use a Monte Carlo method and a perturbative expansion. The Monte…
We review the literature on scaled particle theory (SPT) and its extensions and discuss results applied to describe the thermodynamics of hard particle mixtures. After explaining the basic concepts of scaled particle theory to compute the…
The renormalization of electronic eigenenergies due to electron-phonon interactions (temperature dependence and zero-point motion effect) is important in many materials. We address it in the adiabatic harmonic approximation, based on first…
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…
In the framework of the concept of time correlation functions, we develop a self-consistent relaxation theory of the transverse collective particle dynamics in liquids. The theory agrees with well-known results in both the short-wave (free…
We derive analytical solutions for the system of two ultracold spin-polarized fermions interacting in p wave and confined in an axially symmetric harmonic trap. To this end we utilize p-wave pseudopotential with an energy-dependent…
New stochastic approaches for the computation of electronic excitations are developed within the many-body perturbation theory. Three approximations to the electronic self-energy are considered: $G_0W_0$, $G_0W_0^tc$, and…
Understanding phase stability and phase transformations is central to predicting material behavior under varying thermodynamic conditions. One of the earliest and most influential applications of density functional theory in materials…
The convergence property of a stochastic algorithm for the self-consistent field (SCF) calculations of electron structures is studied. The algorithm is formulated by rewriting the electron charges as a trace/diagonal of a matrix function,…