Related papers: Electronic Structure Calculation with the Exact Ps…
In this work, we present the ``EP code" (version 1.0), a user-friendly and robust computational tool. It computes the exact pairing eigenvalues and eigenvectors directly from the general nuclear pairing Hamiltonian, represented using SU(2)…
A structure preserving proper orthogonal decomposition reduce-order modeling approach has been developed in [Gong et al. 2017] for the Hamiltonian system, which uses the traditional framework of Galerkin projection-based model reduction but…
We present a detailed comparison between ONETEP, our linear-scaling density functional method, and the conventional pseudopotential plane wave approach in order to demonstrate its high accuracy. Further comparison with all-electron…
The high-order accurate continuous Galerkin finite element method offers attractive computational efficiency for computational fluid dynamics. A challenge is however spurious oscillations which result for convection dominated flows over…
The Virtual Element Method is well suited to the formulation of arbitrarily regular Galerkin approximations of elliptic partial differential equations of order $2p_1$, for any integer $p_1\geq 1$. In fact, the virtual element paradigm…
In Paper I, the effective one-electron potentials (OEP) method was introduced and demonstrated as an efficient approach to reduce the computational cost of evaluation of the charge-transfer interaction energy within the effective fragment…
An enhanced static approximation for the electron self energy operator is proposed for efficient calculation of quasiparticle energies. Analysis of the static COHSEX approximation originally proposed by Hedin shows that most of the error…
Ab initio electronic structure calculations of two-dimensional layered structures are typically performed using codes that were developed for three-dimensional structures, which are periodic in all three directions. The introduction of a…
We present an efficient algorithm for one- and two-component relativistic exact-decoupling calculations. Spin-orbit coupling is thus taken into account for the evaluation of relativistically transformed (one-electron) Hamiltonian. As the…
Exploratory variational pseudopotential density functional calculations are performed for the electronic properties of many-electron systems in the 3D cartesian coordinate grid (CCG). The atom-centered localized gaussian basis set,…
Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries…
We present an implementation of the $GW$ space-time approach that allows cubic-scaling all-electron calculations with standard Gaussian basis sets without exploiting any localization nor sparsity considerations. The independent-electron…
In this paper, we study the multi-patch discontinuous Galerkin isogeometric (DG-IGA) approximations for full-potential electronic structure calculations. We decompose the physical domain into several subdomains, represent each part of the…
The purpose of this work is to incorporate numerically, in a discontinuous Galerkin (DG) solver of a Boltzmann-Poisson model for hot electron transport, an electronic conduction band whose values are obtained by the spherical averaging of…
We present an efficient \textit{ab initio} method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to…
Electronic Structure Theory (EST) describes the behavior of electrons in matter and is used to predict material properties. Conventionally, this involves forming a Hamiltonian and solving the Schr\"odinger equation through discrete…
The accuracy of the many-body perturbation theory GW formalism to calculate electron-phonon coupling matrix elements has been recently demonstrated in the case of a few important systems. However, the related computational costs are high…
Ab initio GW calculations are a standard method for computing the spectroscopic properties of many materials. The most computationally expensive part in conventional implementations of the method is the generation and summation over the…
Considering recent advancements and successes in the development of efficient quantum algorithms for electronic structure calculations --- alongside impressive results using machine learning techniques for computation --- hybridizing…
We present an efficient algorithm for the all-electron periodic Coulomb matrix based on the Ewald summation combined with the Fourier-transformed Coulomb method. The short-range contributions involving compact densities are evaluated in…