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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…
The Hamiltonian formulation with action-angle variables is very useful when considering the motion of particles undergoing a self-force reaction due to gravitational wave emission. Using the proper time as a parameter along the trajectory…
We derive formulas for the Coulomb matrix within the full-potential linearized augmented-plane-wave (FLAPW) method. The Coulomb matrix is a central ingredient in implementations of many-body perturbation theory, such as the Hartree-Fock and…
If constraints are imposed on a macromolecule, two inequivalent classical models may be used: the stiff and the rigid one. This work studies the effects of such constraints on the Conformational Equilibrium Distribution (CED) of the model…
We derive the non-retarded energy shift of a neutral atom for two different geometries. For an atom close to a cylindrical wire we find an integral representation for the energy shift, give asymptotic expressions, and interpolate…
A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered…
We introduce an efficient and robust method to compute alchemical free energy differences, resulting from the application of multiple walker Adaptive Biasing Force (ABF) in conjunction with strongly damped Langevin $\lambda$-dynamics.…
Working within the framework of the classical theory of electrodynamics, we derive an exact mathematical solution to the problem of self-force (or radiation reaction) of an accelerated point-charge traveling in free space. In addition to…
As the second component of SPARC (Simulation Package for Ab-initio Real-space Calculations), we present an accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory (DFT) for extended…
We combine the shoving model of $T$-dependent viscosity of supercooled liquids with the Zwanzig-Mountain formula for the high-frequency shear modulus, using the $g(r)$ of MD simulations of metal alloys as the input. This scheme leads to a…
The Lifshitz-type formulas for the free energy and Casimir-Polder force acting between an atom possessing a permanent magnetic moment and a wall made of different materials are derived. Simple model allowing analytic results is considered…
We report calculations of energy levels and oscillator strengths for transitions in W XL, undertaken with the general-purpose relativistic atomic structure package ({\sc grasp}) and flexible atomic code ({\sc fac}). Comparisons are made…
In a recent paper, Mohan et al. [Can. J. Phys. {\bf 95} (2017) 173] have reported results for collision strengths ($\Omega$) and effective collision strengths ($\Upsilon$) for transitions from the ground to higher 51 excited levels of…
We present an efficient method for calculating strength functions using the finite amplitude method (FAM) for deformed superfluid heavy nuclei within the framework of the nuclear density functional theory. We demonstrate that FAM reproduces…
An atomic-orbital basis set framework is presented for carrying out velocity- gauge real-time time-dependent density functional theory (TDDFT) simulations in periodic systems employing range-separated hybrid functionals. Linear optical…
We present a deformable Discrete Element Method (DEM) that extends the classical rigid-particle formulation through a reduced-order description of elastic grain-scale deformation. The method hinges on two developments. First, an energetic…
Defect engineering via parallel cracks has been proposed as a route to tailor the fracture response of graphene. However, atomistic fracture predictions can be strongly sensitive to the interatomic potential. Here, we quantify the effect of…
In traditional quantum optics, where the interaction between atoms and light at optical frequencies is studied, the atoms can be approximated as point-like when compared to the wavelength of light. So far, this relation has also been true…
We describe how to apply the recently developed pole expansion and selected inversion (PEXSI) technique to Kohn-Sham density function theory (DFT) electronic structure calculations that are based on atomic orbital discretization. We give…
We propose to relax geometries throughout chemical compound space (CCS) using alchemical perturbation density functional theory (APDFT). APDFT refers to perturbation theory involving changes in nuclear charges within approximate solutions…