Related papers: Efficient Hybrid Density Functional Calculations f…
We present a computationally efficient approach to perform large-scale all-electron density functional theory calculations by enriching the classical finite element basis with compactly supported atom-centered numerical basis functions that…
We introduce a practical hybrid approach that combines orbital-free density functional theory (DFT) with Kohn-Sham DFT for speeding up first-principles molecular dynamics simulations. Equilibrated ionic configurations are generated using…
The $GW$ method delivers substantially improved accuracy in electronic band structure calculations over conventional Kohn-Sham density functional theory (KS-DFT) by explicitly incorporating the electron self-energy effect beyond mean-field…
Accurate exchange-correlation (XC) potentials are essential for density functional theory, yet reliable approximations remain challenging for strongly correlated systems. In this work, we present a quantum algorithmic framework to determine…
We report an implementation of the McMurchie-Davidson (MD) algorithm for 3-center and 4-center 2-particle integrals over Gaussian atomic orbitals (AOs) with low and high angular momenta $l$ and varying degrees of contraction for graphical…
Self-consistency based Kohn-Sham density functional theory (KS-DFT) electronic structure calculations with Gaussian basis sets are reported for a set of 17 protein-like molecules with geometries obtained from the protein data bank. It is…
An efficient parallelization approach to simulate optical properties of ensembles of quantum emitters in realistic electromagnetic environments is considered. It relies on balancing computing load of utilized processors and is built into…
The Harmonic Balance-Alternating Frequency-Time domain (HB-AFT) method is extensively employed for dynamic response analysis of nonlinear systems. However, its application to high-dimensional complex systems is constrained by the manual…
An efficient O($N$) divide-conquer (DC) method based on localized natural orbitals (LNOs) is presented for large-scale density functional theories (DFT) calculations of gapped and metallic systems. The LNOs are non-iteratively calculated by…
An efficient low-order scaling method is presented for large-scale electronic structure calculations based on the density functional theory using localized basis functions, which directly computes selected elements of the density matrix by…
The nuclear-electronic orbital (NEO) method is a well-established approach for treating nuclei quantum mechanically in molecular systems beyond the usual Born-Oppenheimer approximation. In this work, we present a strategy to implement the…
The implementation of a full electronic structure calculation code on a hybrid parallel architecture with Graphic Processing Units (GPU) is presented. The code which is on the basis of our implementation is a GNU-GPL code based on…
We introduce a computationally efficient screening for the Coulomb potential that also allows calculating approximated long-range exact exchange contributions with an accuracy similar to an explicit full-range evaluation of the exact…
We present an efficient and scalable computational approach for conducting projected population analysis from real-space finite-element (FE) based Kohn-Sham density functional theory calculations (DFT-FE). This work provides an important…
The inclusion of nucleonic exchange energy has been a long-standing challenge for the relativistic density functional theory (RDFT) in nuclear physics. We propose an orbital-dependent relativistic Kohn-Sham density functional theory to…
Density fitting (DF), also known as the resolution of the identity (RI), is a widely used technique in quantum chemical calculations with various types of atomic basis sets - Gaussian-type orbitals, Slater-type orbitals, as well as…
The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules.…
The ab-initio many-body method suggested in the preceding paper is applied to the 3d transition metals Fe, Co, Ni, and Cu. We use a linearized muffin-tin orbital calculation to determine Bloch functions for the Hartree one-particle…
We present an efficient ab initio dynamical mean-field theory (DMFT) implementation for quantitative simulations in solids. Our DMFT scheme employs ab initio Hamiltonians defined for impurities comprising the full unit cell or a supercell…
We investigate the performance of the range-separated hybrid (RSH) scheme, which combines long-range Hartree-Fock (HF) and a short-range density-functional approximation (DFA), for calculating photoexcitation/photoionization spectra of the…