Related papers: Using ONETEP for accurate and efficient O(N) densi…

We propose a practical approximation to the exchange-correlation functional of (time-dependent) density functional theory for many-electron systems coupled to photons. The (time non-local) optimized effective potential (OEP) equation for…

Million-atom quantum simulations are in principle feasible with Orbital-Free Density Functional Theory (OF-DFT) because the algorithms only require simple functional minimizations with respect to the electron density function. In this…

In this paper, we propose a parallel optimization method for electronic structure calculations based on a single orbital-updating approximation. It is shown by our numerical experiments that the method is efficient and reliable for atomic…

We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…

The development of novel materials for vacuum electron sources in particle accelerators is an active field of research that can greatly benefit from the results of \textit{ab initio} calculations for the characterization of the electronic…

We have formulated and implemented a fully charge-self-consistent density functional theory plus dynamical mean field theory methodology which enables an efficient calculation of the total energy of realistic correlated electron systems.…

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…

Calculations of microscopic optical potentials (OP's) (their real and imaginary parts) are performed to analyze the $^6$He+p elastic scattering data at a few tens of MeV/nucleon (MeV/N). The OP's and the cross sections are calculated using…

We present an approach based on density-functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computational cost of our approach is comparable to that of total…

A mixed basis approach based on density functional theory is employed for low dimensional systems. The basis functions are taken to be plane waves for the periodic direction multiplied by B-spline polynomials in the non-periodic direction.…

Employing a local formula for the electron-electron interaction energy, we derive a self-consistent approximation for the total energy of a general $N$-electron system. Our scheme works as a local variant of the Thomas-Fermi approximation…

Given the widespread use of density functional theory (DFT), there is an increasing need for the ability to model large systems (beyond 1,000 atoms). We present a brief overview of the large-scale DFT code Conquest, which is capable of…

Phonons crucially impact a variety of properties of organic semiconductor materials. For instance, charge- and heat transport depend on low-frequency phonons, while for other properties, such as the free energy, especially high-frequency…

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…

In the framework of a recently reported linear-scaling method for density-functional-pseudopotential calculations, we investigate the use of localized basis functions for such work. We propose a basis set in which each local orbital is…

Optical approaches have made great strides towards the goal of high-speed, energy-efficient computing necessary for modern deep learning and AI applications. Read-in and read-out of data, however, limit the overall performance of existing…

We have developed a linear scaling algorithm for calculating maximally-localized Wannier functions (MLWFs) using atomic orbital basis. An O(N) ground state calculation is carried out to get the density matrix (DM). Through a projection of…

The optical neural network (ONN) is a promising hardware platform for next-generation neurocomputing due to its high parallelism, low latency, and low energy consumption. Previous ONN architectures are mainly designed for general matrix…

Complex functional materials are characterized by intricate and competing bond orders, making them an excellent platform for evaluating the newly developed Strongly Constrained and Appropriately Normed (SCAN) density functional. In this…

We have found a (dense) basis for the N-representable, two-electron densities, in which all N-representable two-electron densities can be expanded, using positive coefficients. The inverse problem of finding a representative wavefunction,…