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Meshless methods are often used in numerical simulations of systems of partial differential equations (PDEs), particularly those which involve complex geometries or free surfaces. Here we present a novel compact scheme based on the local…

Density-corrected density functional theory (DC-DFT) is enjoying substantial success in improving semilocal DFT calculations in a wide variety of chemical problems. This paper provides the formal theoretical framework and assumptions for…

Kohn-Sham density functional theory is the base of modern computational approaches to electronic structures. Their accuracy vitally relies on the exchange-correlation energy functional, which encapsulates electron-electron interaction…

In this work we propose an efficient and accurate multi-scale optical simulation algorithm by applying a numerical version of slowly varying envelope approximation in FEM. Specifically, we employ the fast iterative method to quickly compute…

We present recent developments of the NTChem program for performing large scale hybrid Density Functional Theory calculations on the supercomputer Fugaku. We combine these developments with our recently proposed Complexity Reduction…

Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…

Quantum mechanical calculations for material modelling using Kohn-Sham density functional theory (DFT) involve the solution of a nonlinear eigenvalue problem for $N$ smallest eigenvector-eigenvalue pairs with $N$ proportional to the number…

Constrained density functional theory (cDFT) is a versatile electronic structure method that enables ground-state calculations to be performed subject to physical constraints. It thereby broadens their applicability and utility. Automated…

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 Bayesian pseudocoreset is a compact synthetic dataset summarizing essential information of a large-scale dataset and thus can be used as a proxy dataset for scalable Bayesian inference. Typically, a Bayesian pseudocoreset is constructed…

By invoking a divide-and-conquer strategy, subsystem DFT dramatically reduces the computational cost of large-scale, \textit{ab-initio} electronic structure simulations of molecules and materials. The central ingredient setting subsystem…

Density functional theory (DFT) has emerged as one of the most versatile and lucrative approaches in electronic structure calculations of many-electron systems in past four decades. Here we give an account of the development of a…

Time-dependent density functional theory (TDDFT) is rapidly emerging as a premier method for solving dynamical many-body problems in physics and chemistry. The mathematical foundations of TDDFT are established through the formal existence…

Over this past decade, we combined the idea of stochastic resolution of identity with a variety of electronic structure methods. In our stochastic Kohn-Sham DFT method, the density is an average over multiple stochastic samples, with…

We present a differentiation framework for plane-wave density-functional theory (DFT) that combines the strengths of forward-mode algorithmic differentiation (AD) and density-functional perturbation theory (DFPT). In the resulting AD-DFPT…

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.…

We present our novel evolutionary algorithm for generating Special Quasirandom Structures (SQS) designed to optimize the computational efficiency of Density Functional Theory (DFT) computations. Operating on the premise that symmetry…

An FFT-based algorithm is developed to simulate the propagation of elastic waves in heterogeneous $d$-dimensional rectangular shape domains. The method allows one to prescribe the displacement as a function of time in a subregion of the…

An accurate treatment of electronic spectra in large systems with a technique such as time dependent density functional theory (TDDFT) is computationally challenging. Due to the Nyquist sampling theorem, direct real time simulations must be…

In contrast to the original Kohn-Sham (KS) formalism, we propose a density functional theory (DFT) with fractional orbital occupations for the study of ground states of many-electron systems, wherein strong static correlation is shown to be…