Related papers: Anisotropic temperature-dependent lattice paramete…
We provide an easy method to obtain the kinetic energy fraction in gravitational waves, generated during a cosmological first-order phase transition, as a function of only the wall velocity and quantities that can be determined from the…
We present a constrained density functional perturbation theory scheme for the calculation of structural and harmonic vibrational properties of insulators in the presence of an excited and thermalized electron-hole plasma. The method is…
The first order standard perturbation theory combined with ab initio projector augmented wave operator challenges the realization of the standard Sternheimer equation with linear computational efficiency. This efficiency motivates us to…
Understanding the non-equilibrium behavior of stainless steel under extreme electronic excitation remains a critical challenge for laser processing and radiation science. We employ a hybrid framework integrating density-functional tight…
Low-temperature series are calculated for the free energy, magnetisation, susceptibility and field-derivatives of the susceptibility in the Ising model on the quasiperiodic Penrose lattice. The series are computed to order 20 and estimates…
We study the two-dimensional Bose-Hubbard model with anisotropic hopping. Focusing on the effects of anisotropy on the superfluid properties such like the helicity modulus and the normal-to-superfluid (Berezinskii-Kosterlitz-Thouless, BKT)…
The atomic motion in molecular crystals, such as high-pressure hydrogen or hybrid organic-inorganic perovskites, is very complex due to quantum anharmonic effects. In addition, these materials accommodate rotational degrees of freedom. All…
We study a three dimensional Z(3)-symmetric effective theory of high temperature QCD. The exact lattice-continuum relations, needed in order to perform lattice simulations with physical parameters, are computed to order O(a^0) in lattice…
Low mechanical loss materials are needed to further decrease thermal noise in upcoming gravitational wave detectors. We present an analysis of the contribution of Akhieser and thermoelastic damping on the experimental results of resonant…
Motivated by the negative thermal expansion observed for silicon between 20 K and 120 K, we present first an ab initio study of the volume dependence of interatomic force constants, phonon frequencies of TA(X) and TA(L) modes, and of the…
This study presents a novel optimisation technique for atomic structure calculations using the Flexible Atomic Code, focussing on complex multielectron systems relevant to $r$-process nucleosynthesis and kilonova modelling. We introduce a…
Transition to thermal equilibrium in a uniformly heated two-dimensional harmonic triangular lattice with nearest neighbor interactions is investigated. Initial conditions, typical for molecular dynamics simulations, are considered.…
The energy of the electron wave packet interacting with lattice distortion, is considered in anisotropic crystal. Anisotropy of the electron and phonon spectra as well as of the electron-phonon interaction are taken into account. The height…
We consider quantum Heisenberg ferro- and antiferromagnets on the square lattice with exchange anisotropy of easy-plane or easy-axis type. The thermodynamics and the critical behaviour of the models are studied by the pure-quantum…
Acoustic phonons play a special role in lattice heat transport, and confining these low-energy modes in low-dimensional materials may enable nontrivial transport phenomena. By applying lowest-order anharmonic perturbation theory to an…
A previously proposed variational approach for momentum-conserving systems [J. Liu et.al., Phys. Rev. E 91, 042910 (2015)] is extended to systematically investigate general momentum-nonconserving nonlinear lattices. Two intrinsic identities…
We apply the pseudopotential density functional perturbation theory approach along with the quasiharmonic approximation to calculate the thermal expansion of tungsten and two important metallic alloys, NiAl and PdTi. We derive the theory…
The fate of heavy quarkonia states in quark-gluon plasma is encoded in the temperature dependence of their spectral functions. Reconstruction of spectral functions from Euclidean lattice correlators is an ill-posed problem. Despite a…
It was recently pointed out that topological liquid phases arising in the fractional quantum Hall effect (FQHE) are not required to be rotationally invariant, as most variational wavefunctions proposed to date have been. Instead, they…
We present a rigorous and efficient approach to the calculation of classical lattice-dynamical quantities from simulations that do not require an explicit solution of the time evolution. We focus on the temperature-dependent vibrational…