Related papers: Disordered Crystals from First Principles I: Quant…
Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a long-standing challenge for modeling, as often minuscule free…
In the substitutionally disordered narrow-gap semiconductor Pb_{1-x}Ge_xTe, a finite-temperature cubic-rhombohedral transition appears above a critical concentration $x \approx 0.005$. As a first step towards a first-principles…
We introduce a general first-principles methodology for computing electronic structure in a finite uniform magnetic field which allows for an arbitrary rational magnetic flux and nonlocal pseudopotentials, at a comparable time complexity of…
First-principles quasi-harmonic calculations play a very important role in mineral physics because they can accurately predict the structure and thermodynamic properties of materials at pressure and temperature conditions that are still…
This paper suggests using the configurational temperature $\Tc$ for quantifying how far an active-matter system is from thermal equilibrium. We measure this ``distance'' by the ratio of the systemic temperature $\Ts$ to $\Tc$, where $\Ts$…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
By combining different ideas, a general and efficient protocol to deal with discontinuous phase transitions at low temperatures is proposed. For small $T$'s, it is possible to derive a generic analytic expression for appropriate order…
The configurational entropy of several H-disordered ice polymorphs is calculated by means of a thermodynamic integration along a path between a totally H-disordered state and one fulfilling the Bernal-Fowler ice rules. A Monte Carlo…
The configurational entropy is among the key observables to characterize experimentally the formation of a glass. Physically, it quantifies the multiplicity of metastable states in which an amorphous material can be found at a given…
We investigated structural changes, phase diagram, and vibrational properties of hydrogen hydrate in filled-ice phase C2 by using first principles molecular dynamics simulation. It was found that the experimentally reported 'cubic'…
We propose a first principle computation of the equilibrium 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…
The characteristics of the hadron-to-quark first-order phase transition differ depending on whether charge neutrality is locally or globally fulfilled. In $\beta$-equilibrated matter, these two possibilities correspond to the Maxwell and…
We perform all-electron path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of oxygen. Our simulations cover a wide density-temperature range of…
We study the low-temperature properties of the classical three-dimensional compass or $t_{2g}$ orbital model on simple-cubic lattices by means of comprehensive large-scale Monte Carlo simulations. Our numerical results give evidence for a…
In the present Letter, first-of-its-kind computer simulations predicting plasma profiles for modern optimized stellarators -- while self-consistently retaining neoclassical transport, turbulent transport with 3D effects, and external…
We study first-order electroweak phase transitions nonperturbatively, assuming any particles beyond the Standard Model are sufficiently heavy to be integrated out at the phase transition. Utilising high temperature dimensional reduction, we…
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…
We describe implementation and analysis of a first-principles theory, derived in an earlier work, for the leading terms in an expansion of a Gibbs free energy of a multi-component alloy in terms of order parameters that characterize…
Crystals are a state of matter characterised by periodic order. Yet crystalline materials can harbour disorder in many guises, such as non-repeating variations in composition, atom displacements, bonding arrangements, molecular…
We study equilibrium states of an infinite system of interacting particles in a Euclidean space. The particles bear `unbounded' spins with a given symmetric a priori distribution. The interaction between the particles is pairwise and splits…