Related papers: Ab initio pseudopotentials for electronic structur…
This article addresses a fundamental problem faced by the ab initio community: the lack of an effective formalism for the rapid exploration and exchange of new methods. To rectify this, we introduce a novel, basis-set independent,…
We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…
The development of modern ab initio methods has rapidly increased our understanding of physics, chemistry and materials science. Unfortunately, intensive ab initio calculations are intractable for large and complex systems. On the other…
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…
We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…
We present a novel analytical method for calculating the spectral function and the density of states in speckle potentials, valid in the semiclassical regime. Our approach relies on stationary phase approximations, allowing us to describe…
We propose a new algorithm for generating pseudorandom (pseudo-generic) numbers of conformal measures of a continuous map T acting on a compact space X and for a Holder continuous potential F. In particular, we show that this algorithm…
A transferable tight-binding potential has been constructed for heteroatomic systems containing carbon and hydrogen. The electronic degree of freedom is treated explicitly in this potential using a small set of transferable parameters which…
In this paper, we propose an efficient implementation of combining Dynamical Mean field theory (DMFT) with electronic structure calculation based on the local density approximation (LDA). The pseudo-potential-plane-wave method is used in…
By fitting to a database of ab-initio forces and energies, we can extract pair potentials for alloys, with a simple six-parameter analytic form including Friedel oscillations, which give a remarkably faithful account of many complex…
The real-space density-functional perturbation theory (DFPT) for the computations of the response properties with respect to the atomic displacement and homogeneous electric field perturbation has been recently developed and implemented…
A simple methodology is suggested for the efficient calculation of certain central potentials having singularities. The generalized pseudospectral method used in this work facilitates {\em nonuniform} and optimal spatial discretization.…
I propose a simple and manageable method that allows for deriving coupling constants of model energy density functionals (EDFs) directly from ab initio calculations performed for finite fermion systems. A proof-of-principle application…
The PHASEGO package extracts the Helmholtz free energy from the phonon density of states obtained by the first-principles calculations. With the help of equation of states fitting, it reduces the Gibbs free energy as a function of…
Two-dimensional mixtures of dipolar colloidal particles with different dipole moments exhibit extremely rich self-assembly behaviour and are relevant to a wide range of experimental systems, including charged and super-paramagnetic colloids…
We describe a quasiperiodic optical lattice, created by a physical realization of the abstract cut-and-project construction underlying all quasicrystals. The resulting potential is a generalization of the Fibonacci tiling. Calculation of…
We present for static density functional theory and time-dependent density functional theory calculations an all-electron method which employs high-order hierarchical finite element bases. Our mesh generation scheme, in which structured…
The recently developed Deep Potential [Phys. Rev. Lett. 120, 143001, 2018] is a powerful method to represent general inter-atomic potentials using deep neural networks. The success of Deep Potential rests on the proper treatment of locality…
In the last decades, material discovery has been a very active research field driven by the need to find new materials for many different applications. This has also included materials with heavy elements, beyond the stable isotopes of…
This library (collection of subroutines) is presented for calculating standard quantities in the decomposition of many-electron matrix elements in atomic structure theory. These quantities include the coefficients of fractional parentage,…