Related papers: Pressure and stress tensor of complex anharmonic c…
Molecular crystals often exist in multiple competing polymorphs, showing significantly different physico-chemical properties. Computational crystal structure prediction is key to interpret and guide the search for the most stable or useful…
In this paper we extend the classical method of lattice dynamics to defective crystals with partial symmetries. We start by a nominal defect configuration and first relax it statically. Having the static equilibrium configuration, we use a…
We develop a stochastic path-integral approach for predicting the superconducting transition temperatures of anharmonic solids. By defining generalized Bloch basis, we generalize the formalism of the stochastic path-integral approach, which…
We analyse an energy minimisation problem recently proposed for modelling smectic-A liquid crystals. The optimality conditions give a coupled nonlinear system of partial differential equations, with a second-order equation for the…
To alleviate the computational cost associated with on-the-fly ab initio semiclassical calculations of molecular spectra, we propose the single-Hessian thawed Gaussian approximation, in which the Hessian of the potential energy at all…
In a recent work an approximation procedure was introduced to calculate the vacuum expectation value of the stress-energy tensor for a conformal massless scalar field in the classical background determined by a particular colliding plane…
Smoothed particle hydrodynamics (SPH) is typically used for barotropic fluids, where the pressure depends only on the local mass density. Here, we show how to incorporate the entropy into the SPH, so that the pressure can also depend on the…
We present a new exact method to numerically compute the thermodynamical properties of an interacting Bose gas in the canonical ensemble. As in our previous paper (Phys. Rev. A, 63 023606 (2001)), we write the density operator $\rho$ as an…
We introduce and test a new and highly efficient method for treating the thermal and radiative effects influencing the energy equation in SPH simulations of star formation. The method uses the density, temperature and gravitational…
Stochastic heating is a well-known mechanism through which magnetized particles may be energized by low-frequency electromagnetic waves. In its simplest version, under spatially homogeneous conditions, it is known to be operative only above…
This study presents a novel coupled mechano-electro-chemical formulation for predicting stress corrosion cracking (SCC) phenomena in steel structures using the phase field method. SCC is a complex damage process that arises from the…
This paper presents a computationally efficient method for the optimal design of silica aerogel porous material systems, balancing thermal insulation performance with mechanical stability under stress concentrations. The proposed approach…
We present REMIX, a smoothed particle hydrodynamics (SPH) scheme designed to alleviate effects that typically suppress mixing and instability growth at density discontinuities in SPH simulations. We approach this problem by directly…
Charge hydration asymmetry (CHA)--a characteristic dependence of hydration free energy on the sign of the solute charge--quantifies the asymmetric response of water to electric field at microscopic level. Accurate estimates of CHA are…
The shallow shelf approximation is a better ``sliding law'' for ice sheet modeling than those sliding laws in which basal velocity is a function of driving stress. The shallow shelf approximation as formulated by \emph{Schoof} [2006a] is…
This paper investigates the stochastic Cahn-Hilliard equation (SCHE) driven by additive space-time white noise. We first refine the analytical ergodic theory by proving that the continuum equation admits a unique invariant measure in the…
The phase diagram of ice Ih, II, and III is studied by a quasi-harmonic approximation. The results of this approach are compared to phase diagrams previously derived by thermodynamic integration using path integral and classical…
We derive the expressions for configurational forces in Kohn-Sham density functional theory, which correspond to the generalized variational force computed as the derivative of the Kohn-Sham energy functional with respect to the position of…
We present an accurate and efficient formulation of the stress tensor for real-space Kohn-Sham Density Functional Theory (DFT) calculations. Specifically, while employing a local formulation of the electrostatics, we derive a linear-scaling…
This paper is concerned with fully discrete mixed finite element approximations of the time-dependent stochastic Stokes equations with multiplicative noise. A prototypical method, which comprises of the Euler-Maruyama scheme for time…