Related papers: A new methodology for the extraction of anharmonic…
Hard-sphere fluids confined between parallel plates a distance $D$ apart are studied for a wide range of packing fractions, including also the onset of crystallization, applying Monte Carlo simulation techniques and density functional…
Fractals are self-repeating patterns which have dimensions given by fractions rather than integers. While the dimension of a system unambiguously defines its properties, a fractional dimensional system can exhibit interesting properties.…
Varying fundamental constants (VFC) [e.g., the fine-structure constant, $\alpha_{\rm EM}$] can arise in numerous extended cosmologies. Through their effect on the decoupling of baryons and photons during last scattering and reionisation,…
HF-DFT, the practice of evaluating approximate density functionals on Hartree-Fock densities, has long been used in testing density functional approximations. Density-corrected DFT (DC-DFT) is a general theoretical framework for identifying…
The phonon spectrum of the high-pressure simple cubic phase of calcium, in the harmonic approx- imation, shows imaginary branches that make it mechanically unstable. In this letter, the phonon spectrum is recalculated using…
We present a plane-wave ultrasoft pseudopotential implementation of first-principle molecular dynamics, which is well suited to model large molecular systems containing transition metal centers. We describe an efficient strategy for…
First principles methods can provide insight into materials that is otherwise impossible to acquire. Density Functional Theory (DFT) has been the first principles method of choice for numerous applications, but it falls short of predicting…
Density functional calculations can fail for want of an accurate exchange-correlation approximation. The energy can instead be extracted from a sequence of density functional calculations of conditional probabilities (CP-DFT). Simple CP…
Lattice dynamics for several ordered supercells with composition PbMg1/3Nb2/3O (PMN) were calculated with first-principles frozen phonon methods. Nominal symmetries of the supercells studied are reduced by lattice instabilities. Lattice…
A novel method for the extraction of form factors of unstable particles on the lattice is proposed. The approach is based on the study of two-particle scattering in a static, spatially periodic external field by using a generalization of…
We present details of our effective computational methods based on the real-space finite-difference formalism to elucidate electronic and magnetic properties of the two-dimensional (2D) materials within the framework of the density…
By exploiting the Fueter theorem, we give new formulas to compute zonal harmonic functions in any dimension. We first give a representation of them as a result of a suitable ladder operator acting on the constant function equal to one.…
Linear scaling methods for density-functional theory (DFT) simulations are formulated in terms of localised orbitals in real-space, rather than the delocalised eigenstates of conventional approaches. In local-orbital methods, relative to…
This paper introduces Force Matching (ForM), a novel framework for generative modeling that represents an initial exploration into leveraging special relativistic mechanics to enhance the stability of the sampling process. By incorporating…
We use first-principles techniques to re-examine the suggestion that transitions seen in high-P experiments on Mo are solid-solid transitions from the bcc structure to either the fcc or hcp structures. We confirm that in the harmonic…
The Theory of Functional Connections (TFC) is a functional interpolation framework founded upon the so-called constrained expression: a functional that expresses the family of all possible functions that satisfy some user-specified, linear…
In this work, a generalized force-field methodology for the relaxation of large moir\'e heterostructures is proposed. The force-field parameters are optimized to accurately reproduce the structural degrees of freedom of some computationally…
We present a density functional scheme for calculating the pair density (PD) by means of the correlated wave function. This scheme is free from both of problems related to PD functional theory, i.e., (a) the need to constrain the…
The optimal conversion of a continuous inter-particle potential to a discrete equivalent is considered here. Existing and novel algorithms are evaluated to determine the best technique for creating accurate discrete forms using the minimum…
We study partial fraction decompositions (PFDs) in several variables using tools from commutative algebra. We give criteria for when a rational function with poles on a hyperplane arrangement has a desirable PFD. Our criteria are obtained…