Related papers: Disordered Crystals from First Principles I: Quant…
We compute the transition temperature $T_c$ and the Ginzburg temperature $T_{\rm G}$ above $T_c$ near a quantum critical point at the boundary of an ordered phase with a broken discrete symmetry in a two-dimensional metallic electron…
A method is presented to calculate from first principles the higher-order elastic constants of a solid material. The method relies on finite strain deformations, a density functional theory approach to calculate the Cauchy stress tensor,…
We propose a first principle computation of the thermodynamics of simple fragile glasses starting from the two body interatomic potential. A replica formulation translates this problem into that of a gas of interacting molecules, each…
We propose a method for temperature measurement by analyzing the frequency of generated time crystals in one-dimensional (1D) quantum droplets. The system consists of a binary Bose-Einstein condensate mixture confined in a driven…
Present knowledge of the function of materials is largely based on studies (experimental and theoretical) that are performed at low temperatures and ultra-low pressures. However, the majority of everyday applications, like e.g. catalysis,…
"Realistic modeling" is a new direction of electronic structure calculations, where the main emphasis is made on the construction of some effective low-energy model entirely within a first-principle framework. Ideally, it is a model in…
In the present study, two-different reduced-order models are proposed for $\text{H}_2\left(\text{X}^1\Sigma_g^+\right)$+$\text{H}\left({}^2\text{S}\right)$ system by leveraging first-principle quasi-classical trajectory simulations and…
The whole Al-Li phase diagram is predicted from first principles calculations and statistical mechanics including the effect of configurational and vibrational entropy. The formation enthalpy of different configurations at different…
The study of topologically ordered states have given rise to a growing interest in symmetry protected states in quantum matter. Recently, this theory has been extended to quantum many body systems which demonstrate ordered states at low…
The configurational entropy is an indispensable tool to describe super-cooled liquids near the glass transition. Its calculation requires the enumeration of the basins in the potential energy landscape and when available, it reveals a…
Entropy is a fundamental thermodynamic quantity that is a measure of the accessible microstates available to a system, with the stability of a system determined by the magnitude of the total entropy of the system. This is valid across truly…
We propose a (theoretical ;-) model for quantum computation where the result can be read out from the time average of the Hamiltonian dynamics of a 2-dimensional crystal on a cylinder. The Hamiltonian is a spatially local interaction among…
An effective Hamiltonian for the ferroelectric transition in $PbTiO_3$ is constructed from first-principles density-functional-theory total-energy and linear-response calculations through the use of a localized, symmetrized basis set of…
Four sets of necessary and sufficient conditions are obtained for the first-order rigidity of a periodic bond-node framework \C in R^d which is of crystallographic type. In particular, an extremal rank characterisation is obtained which…
Transition metal dichalcogenides exhibit a wide range of semiconducting, metallic, correlated, and topological electronic states that arise from strong coupling between lattice structure, dimensionality, and electronic degrees of freedom.…
It is a long-time pursuit of computations with \emph{ab initio} precision of thermal contributions to phase behaviors of condensed matters under extreme conditions. In this work, the pressure induced structural phase transitions of…
Novel dynamical phases that violate ergodicity have been a subject of extensive research in recent years. A periodically driven system is naively expected to lose all memory of its initial state due to thermalization, yet this can be…
In this paper, we review some recent work on amorphous materials using current "first principles" electronic structure/molecular dynamics techniques. The main theme of the paper is to emphasize new directions in the use of such ab initio…
We calculate thermodynamic properties of a disordered model insulator, starting from the ideal simple-cubic lattice ($g = 0$) and increasing the disorder parameter $g$ to $\gg 1/2$. As in the earlier Einstein- and Debye- approximations, the…
The work describes a first-principles-based computational strategy for studying structural phase transitions, and in particular, for determination of the so-called Landau-Devonshire potential - the classical zero-temperature limit of the…