Related papers: Ionic forces and stress tensor in all-electron DFT…
We present stable mixed finite elements for planar linear elasticity on general quadrilateral meshes. The symmetry of the stress tensor is imposed weakly and so there are three primary variables, the stress tensor, the displacement vector…
A fully-antisymmetrized random phase approximation calculation employing the continued fraction technique is performed to study nuclear matter response functions with the finite range Gogny force. The most commonly used parameter sets of…
Recent advances in continuum embedding models have enabled the incorporation of solvent and electrolyte effects into density functional theory (DFT) simulations of material surfaces, significantly benefiting electrochemistry, catalysis, and…
A top-level designed forecasting system for predicting computational times of density-functional theory (DFT)/time-dependent density-functional theory (TDDFT) calculations is presented. The computational time is assumed as the intrinsic…
A novel finite element formulation for gradient-regularized damage models is presented which allows for the robust, efficient, and mesh-independent simulation of damage phenomena in engineering and biological materials. The paper presents a…
We present the scheme that allows for efficient calculations of forces in the framework of pseudopotential self-interaction corrected (pSIC) formulation of the density functional theory. The scheme works with norm conserving and also with…
We report calculation of the energy spectrum and the spectroscopic properties of the superheavy element ion: Rf^+. We use the 4-component relativistic Dirac-Coulomb Hamiltonian and the multireference configuration interaction (MRCI) model…
I present a novel method of deriving a basis of contact terms in massless effective field theories (EFTs). It relies on the parametrization of $N$-body kinematics via the so-called momentum twistors. A basis is constructed directly at the…
Density Functional Theory (DFT) allows for predicting all the chemical and physical properties of molecular systems from first principles by finding an approximate solution to the many-body Schr\"odinger equation. However, the cost of these…
We present an Augmented Lagrangian formulation and its real-space implementation for non-periodic orbital-free Density Functional Theory (OF-DFT) calculations. In particular, we rewrite the constrained minimization problem of OF-DFT as a…
A reliable prediction of interatomic force constants in disordered alloys is an outstanding problem. This is due to the need for a proper treatment of multisite (atleast pair) correlation within a random environment. The situation becomes…
Making use of the Effective Field Theory(EFT) expansion recently developed by the authors, we compute the charge form factor of triton up to next-to-next-to-leading order (N$^2$LO). The three-nucleon forces(3NF) is required for…
This extended article presents a thermomechanical approach for calculating the stress tensor from the thermodynamic potential of inhomogeneous fluids and some applications to ionic fluids. The technique, based on the invariance of the…
Computing the temperature and stress dependence of the full elastic constant tensor from first-principles in non-cubic materials remains a challenging problem. Here we circumvent the aforementioned challenge via the generalized…
We present a collection of well-conditioned integral equation methods for the solution of electrostatic, acoustic or electromagnetic scattering problems involving anisotropic, inhomogeneous media. In the electromagnetic case, our approach…
An accurate description of electron-ion interactions in materials is crucial for our understanding of their equilibrium and non-equilibrium properties. Here, we assess the properties of frictional forces experienced by ions in…
The finite element method is one of the widely employed numerical techniques in electrical engineering for the study of electric and magnetic fields. When applied to the moving conductor problems, the finite element method is known to have…
Closed-form expressions for all matrix elements required for variational calculation of the electronic structure of periodic solids have been derived using a basis of explicitly correlated Gaussians (ECGs). Periodic basis functions are…
In [Phys. Rev. Lett. 128, 013001 (2022)] a novel ground state method was proposed. It has been suggested that this $i$-DMFT would be a method within one-particle reduced density matrix functional theory (DMFT), capable of describing…
Light front formalism for composite systems is presented. Derivation of equations for bound state and scattering problems are given. Methods of constructing of elastic form factors and scattering amplitudes of composite particles are…