Related papers: Harmonic-to-anharmonic thermodynamic integration m…
Methods to efficiently determine the relative stability of polymorphs of organic crystals are highly desired in crystal structure predictions (CSPs). Current methodologies include use of static lattice phonons, quasi-harmonic approximation…
To model the temperature evolution of optically thin astrophysical environments at MHD scales, radiative and collisional cooling rates are typically either pre-tabulated or fit into a functional form and then input into MHD codes as a…
We study the validity of the eigenstate thermalization hypothesis (ETH) and its role for the occurrence of initial-state independent (ISI) equilibration in closed quantum many-body systems. Using the concept of dynamical typicality, we…
We develop a unified view of topological phase transitions (TPTs) in solids by revising the classical band theory with the inclusion of topology. Re-evaluating the band evolution from an "atomic crystal" [a normal insulator (NI)] to a solid…
A renormalization group (RG) analysis of the superconductive instability of an anisotropic fermionic system is developed at a finite temperature. The method appears a natural generalization of Shankar's approach to interacting fermions and…
We study a discrete version of a biaxial nematic liquid crystal model with external fields via an approach based on the solution of differential identities for the partition function. In the thermodynamic limit, we derive the free energy of…
The simplest anharmonic characteristics of Ir and Rh are discussed in the framework of a previously developed simple pseudopotential model which describes the elastic moduli, phonon spectra and the lattice heat capacity in the harmonic…
The hard sphere crystal-liquid interfacial free energy, ($\gamma_{\rm cl}$), is determined from molecular dynamics simulations using a novel thermodynamic integration (TI) scheme. The advantage of this TI scheme compared to previous methods…
We analyze the effect of temperature on the yielding transition of amorphous solids using different coarse-grained model approaches. On one hand we use an elasto-plastic model, with temperature introduced in the form of an Arrhenius…
Two-dimensional topological insulators, characterized by symmetry-protected anomalous boundary modes, have been generalized to the strongly correlated regime for both bosonic and fermionic systems. As correlated topological insulators (TI)…
Precise prediction of phase diagrams in molecular dynamics (MD) simulations is challenging due to the simultaneous need for long time scales, large length scales and accurate interatomic potentials. We show that thermodynamic integration…
Thermal instability (TI) is a trigger mechanism, which can explain the formation of small condensations through some regions of the interstellar clouds. The instability criterion for flat geometry approximations has been investigated in…
The recently developed tensor renormalization-group (TRG) method provides a highly precise technique for deriving thermodynamic and critical properties of lattice Hamiltonians. The TRG is a local coarse-graining transformation, with the…
Many complex intermetallic structures possess cage-like environments that can host additional guest atoms. In Al$_{10}$V, these atoms give rise to low-frequency, localized vibrations (Einstein modes) that dominate the thermodynamic response…
We report the discovery of several classes of novel topological insulators (TIs) with hybrid-order boundary states generated from the first-order TIs with additional crystalline symmetries. Unlike the current studies on hybrid-order TIs…
Understanding the vibrational and thermal properties of amorphous solids is one of the most discussed and long-standing issues in condensed matter physics. Recent works have made significant steps towards understanding harmonic vibrational…
We have studied the dynamical thermal effects on the protected end states of a topological insula- tor (TI) when it is considered as an open quantum system in interaction with a noisy environment at a certain temperature T . As a result, we…
An approach to the electrostatic control of $90^{\circ}$ magnetization rotation in the hybrid structures composed of topological insulators (TIs) and adjacent ferromagnetic insulators (FMI) is proposed and studied. The concept is based on…
A novel thermodynamic integration (TI) scheme is presented that allows computing the free energy of grain boundaries (GBs) in crystals from atomistic computer simulation. Unlike previous approaches, the method can be applied at arbitrary…
We propose a new method to compute the free energy or enthalpy of fluids or disordered solids by computer simulation . The main idea is to construct a reference system by freezing one representative configuration, and then carry out a…