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Density Functional Theory (DFT) is widely used for first-principles simulations in chemistry and materials science, but its computational cost remains a key limitation for large systems. Motivated by recent advances in ML-based…

Charge-transfer excited states are highly relevant for applications in molecular electronics. However, the accurate calculation of these states in large systems is challenging since wave function methods are prohibitively expensive,…

We demonstrate the use of Google's cloud-based Tensor Processing Units (TPUs) to accelerate and scale up conventional (cubic-scaling) density functional theory (DFT) calculations. Utilizing 512 TPU cores, we accomplish the largest such DFT…

A new density functional theory (DFT) exchange-correlation functional for the exploration of reaction mechanisms is proposed. This new functional, denoted BMK (Boese-Martin for Kinetics), has an accuracy in the 2 kcal/mol range for…

We present a unified heterogeneous computing framework for real-time time-dependent density functional theory (RT-TDDFT) based on numerical atomic orbitals (NAOs), implemented in the ABACUS package. We introduce three co-designed…

Recently, a fully implicit, energy- and charge-conserving particle-in-cell method has been proposed for multi-scale, full-f kinetic simulations [G. Chen, et al., J. Comput. Phys. 230,18 (2011)]. The method employs a Jacobian-free…

With the fast developments of high-performance computing, first-principles methods based on quantum mechanics play a significant role in materials research, serving as fundamental tools for predicting and analyzing various properties of…

Finite-element (FE) discretisations have emerged as a powerful real-space alternative to large-scale Kohn-Sham density functional theory (DFT) calculations, offering systematic convergence, excellent parallel scalability, while…

A detailed exploration of the $f$-atomic orbital occupancy space for UO$_2$ is performed using a first principles approach based on density functional theory (DFT), employing a full hybrid functional within a systematic basis set.…

Density functional theory (DFT) is an exact alternative formulation of quantum mechanics, in which it is possible to calculate the total energy, the spin and the charge density of many-electron systems in the ground state. In practice, it…

The increasing scale and wealth of inter-connected data, such as those accrued by social network applications, demand the design of new techniques and platforms to efficiently derive actionable knowledge from large-scale graphs. However,…

Reliable calculations of the structure of heavy elements are crucial to address fundamental science questions such as the origin of the elements in the universe. Applications relevant for energy production, medicine, or national security…

An alternative type of approximation for the exchange and correlation functional in density functional theory is proposed. This approximation depends on a variable $u$ that is able to detect inhomogeneities in the electron density $\rho$…

Electronic structure calculations based on density-functional theory (DFT) represent a significant part of today's HPC workloads and pose high demands on high-performance computing resources. To perform these quantum-mechanical DFT…

This paper studies the performance of time-dependent density-functional theory (TDDFT) for calculating the dielectric function of semiconductors and insulators at finite momentum transfer, comparing against the standard Bethe-Salpeter…

Range separated hybrid density functionals are very successful in describing a wide range of molecular and solid state properties accurately. Range separated hybrid functionals are designed from spherically averaged or system averaged…

The systematic underestimation of band gaps is one of the most fundamental challenges in semilocal density functional theory (DFT). In addition to hindering the application of DFT to predicting electronic properties, the band gap problem is…

The accuracy of some density functional (DF) models, widely used in material science, depends on empirical or free parameters which are commonly tuned using reference physical properties. The optimal value of the free parameters is…

In this study, we propose a quantum-classical hybrid scheme for performing orbital-free density functional theory (OFDFT) using probabilistic imaginary-time evolution (PITE), designed for the era of fault-tolerant quantum computers (FTQC),…

Recent experimental advances in strongly coupled light-matter systems has sparked the development of general ab-initio methods capable of describing interacting light-matter systems from first principles. One of these methods,…