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A quantitative description of the excited electronic states of point defects and impurities is crucial for understanding materials properties, and possible applications of defects in quantum technologies. This is a considerable challenge…

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…

Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…

The marriage of density functional theory (DFT) and deep learning methods has the potential to revolutionize modern computational materials science. Here we develop a deep neural network approach to represent DFT Hamiltonian (DeepH) of…

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…

Strongly correlated transition-metal perovskite oxides pose a fundamental challenge for electronic-structure theory and for large-scale, data-driven materials discovery. While DFT+DMFT provides a quantitatively accurate description of such…

Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…

We develop a self-consistent first-principles framework for determining the screened Coulomb interaction strength (U) based on constrained dynamical mean-field theory (cDMFT). Unlike conventional approaches, this method incorporates…

We present a theoretical framework to quantify statistical uncertainties in covariant density functional theory (CDFT) for both nuclear matter and finite nuclei, based on a relativistic point-coupling energy density functional (EDF). By…

Quantum simulations of metal surfaces are critical for catalytic innovation. Yet existing methods face a cost-accuracy dilemma: density functional theory is efficient but system-dependent in accuracy, while wavefunction-based theories are…

Orbital-free density functional theory (OF-DFT) is a promising method for large-scale quantum mechanics simulation as it provides a good balance of accuracy and computational cost. Its applicability to large-scale simulations has been aided…

Determining the melting curves of materials up to high pressures has long been a challenge experimentally and theoretically. A large class of materials, including most metals, has been shown to exhibit hidden scale invariance, an…

Density Functional Theory calculations traditionally suffer from an inherent cubic scaling with respect to the size of the system, making big calculations extremely expensive. This cubic scaling can be avoided by the use of so-called linear…

In the strong field molecular tunneling ionization theory of Tong et al. [Phys. Rev. A 66, 033402 (2002)], the ionization rate depends on the asymptotic wavefunction of the molecular orbital from which the electron is removed. The orbital…

Block copolymers provide a wonderful platform in studying the soft condensed matter systems. Many fascinating ordered structures have been discovered in bulk and confined systems. Among various theories, the self-consistent field theory…

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…

In [Phys. Rev. Lett. 128, 013001 (2022)] a novel ground state method was proposed. It has been suggested that this $i$-DMFT would be a method within one-particle reduced density matrix functional theory (DMFT), capable of describing…

Two different theories are used to understand the liquid-vapor interfaces: the Van der Waals theory and the capillary waves theory. But comparing both come up a problem of interpretation of the interface density profiles obtained, for…

Metal-organic frameworks (MOFs) are promising materials for methane capture due to their high surface area and tunable properties. Metal substitution represents a powerful strategy to enhance MOF performance, yet systematic exploration of…

The properties of electrons in matter are of fundamental importance. They give rise to virtually all molecular and material properties and determine the physics at play in objects ranging from semiconductor devices to the interior of giant…