Related papers: Efficient implementation of the superposition of a…

We introduce a class of interatomic potential models that can be automatically generated from data consisting of the energies and forces experienced by atoms, derived from quantum mechanical calculations. The resulting model does not have a…

We present an accurate machine learning (ML) model for atomistic simulations of carbon, constructed using the Gaussian approximation potential (GAP) methodology. The potential, named GAP-20, describes the properties of the bulk crystalline…

We have performed self-consistent calculations for first and second row atoms using a variant of density-functional theory, the optimized effective potential method, with an approximation due to Krieger, Li and Iafrate and a…

We show how to adapt the quasi-Newton method to the electronic-structure calculations using systematic basis sets. Our implementation requires less iterations than the conjugate gradient method, while the computational cost per iteration is…

Accurate charge densities are essential for reliable electronic structure calculations because they significantly impact predictions of various chemical properties and in particular, according to the Hellmann-Feynman theorem, atomic forces.…

In this work, the development and implementation of the effective stochastic potential (ESP) method is presented to perform efficient conformational sampling of molecules. The overarching goal of this work is to alleviate the computational…

We introduce hybrid gausslet/Gaussian basis sets, where a standard Gaussian basis is added to a gausslet basis in order to increase accuracy near the nuclei while keeping the spacing of the grid of gausslets relatively large. The Gaussians…

Atomic effective pseudopotentials enable atomistic calculations at the level of accuracy of density functional theory for semiconductor nanostructures with up to fifty thousand atoms. Since they are directly derived from ab-initio…

We present a swift walk-through of our recent work that uses machine learning to fit interatomic potentials based on quantum mechanical data. We describe our Gaussian Approximation Potentials (GAP) framework, discussing a variety of…

Complex absorbing potentials (CAPs) are artificial potentials added to electronic Hamiltonians to make the wave function of metastable electronic states square-integrable. This makes electronic-structure theory of resonances comparable to…

Simulation of materials at the atomistic level is an important tool in studying microscopic structure and processes. The atomic interactions necessary for the simulation are correctly described by Quantum Mechanics. However, the…

Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…

A simple yet general method for constructing basis sets for molecular electronic structure calculations is presented. These basis sets consist of atomic natural orbitals from a multi-configurational self-consistent field calculation…

We explore a separable resolution-of-the-identity formalism built on quadratures over limited sets of real-space points designed for all-electron calculations. Our implementation preserves in particular the use of common atomic orbitals and…

We present a spectral finite-element formulation of the optimized effective potential (OEP) method for atomic structure calculations in the random phase approximation (RPA). In particular, we develop a finite-element framework that employs…

The optimization of atomic structures plays a pivotal role in understanding and designing materials with desired properties. However, conventional computational methods often struggle with the formidable task of navigating the vast…

The exchange-only optimized effective potential method is implemented with the use of Slater-type basis functions, seeking for an alternative to the standard methods of solution with some computational advantages. This procedure has been…

A new, very fast, implementation of the exact (Fock) exchange operator for electronic structure calculations within the plane-wave pseudopotential method is described in detail for both molecular and periodic systems, and carefully…

Sparse superposition codes were originally proposed as a capacity-achieving communication scheme over the gaussian channel, whose coding matrices were made of i.i.d. gaussian entries.We extend this coding scheme to more generic ensembles of…

In electronic structure calculations the optimized effective potential (OEP) is a method that treats exchange interactions exactly using a local potential within density-functional theory (DFT). We present a method using density functional…