Related papers: Automatic Generation of Accurate and Cost-efficien…
Given a set of Kohn-Sham orbitals from an insulating system, we present a simple, robust, efficient and highly parallelizable method to construct a set of, optionally orthogonal, localized basis functions for the associated subspace. Our…
This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…
In this paper we describe a method to generate amorphous structures with arbitrary structural constraints. This method employs the Simulated Annealing algorithm to minimize a simple yet carefully tailored Cost Function (CF). The Cost…
We report a universal density-based basis-set incompleteness correction that can be applied to any wave function method. The present correction, which appropriately vanishes in the complete basis set (CBS) limit, relies on short-range…
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…
Efficient estimation of nonlinear properties is a significant yet challenging task from quantum information processing to many-body physics. Current methodologies often suffer from an exponential sampling cost or require auxiliary qubits…
RES, a regularized stochastic version of the Broyden-Fletcher-Goldfarb-Shanno (BFGS) quasi-Newton method is proposed to solve convex optimization problems with stochastic objectives. The use of stochastic gradient descent algorithms is…
It's well know that Radial Basis Function approximants suffers of bad conditioning if the simple basis of translates is used. A recent work of M.Pazouki and R.Schaback gives a quite general way to build stable, orthonormal bases for the…
Kohn-Sham density functional theory is one of the most widely used electronic structure theories. In the pseudopotential framework, uniform discretization of the Kohn-Sham Hamiltonian generally results in a large number of basis functions…
Building upon the efficient implementation of hybrid density functionals (HDFs) for large-scale periodic systems within the framework of numerical atomic orbital bases using the localized resolution of identity (RI) technique, we have…
Ab initio calculations face the challenge of describing a complex multiscale quantum many-body system. The nuclear wave function has both strong short-range correlations and long-range contributions. Natural orbitals provide a means of…
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…
AC-OPF (Alternative Current Optimal Power Flow)aims at minimizing the operating costs of a power gridunder physical constraints on voltages and power injections.Its mathematical formulation results in a nonconvex polynomial…
We derive an analytic connection between the screened self-consistent effective potential from density functional theory (DFT) and atomic effective pseudopotentials (AEPs). The motivation to derive AEPs is to address structures with…
We first propose a general method to construct the complete set of on-shell operator bases involving massive particles with any spins. To incorporate the non-abelian little groups of massive particles, the on-shell scattering amplitude…
We present a systematic, quasi-automated methodology for generating electronic models in the framework of second-principles density functional theory (SPDFT). This approach enables the construction of accurate and computationally efficient…
Mesh-free methods have significant potential for simulations in complex geometries, as the time consuming process of mesh-generation is avoided. Smoothed Particle Hydrodynamics (SPH) is the most widely used mesh-free method, but suffers…
We propose a local real-space formulation for orbital-free DFT with density dependent kinetic energy functionals and a unified variational framework for computing the configurational forces associated with geometry optimization of both…
A direct orbital optimization method is presented for density functional calculations of excited electronic states using either a real space grid or a plane wave basis set. The method is variational, provides atomic forces in the excited…
This contribution presents an improved low-order 3D finite element formulation with hourglass stabilization using automatic differentiation (AD). Here, the former Q1STc formulation is enhanced by an approximation-free computation of the…