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We recently proposed a unified theoretical framework for superconductivity that broadens the applicability of Bardeen-Cooper-Schrieffer (BCS) theory to both conventional and unconventional superconductors. Within this framework,…
Materials representation plays a key role in machine learning based prediction of materials properties and new materials discovery. Currently both graph and 3D voxel representation methods are based on the heterogeneous elements of the…
Density Functional Theory (DFT) is a pivotal method within quantum chemistry and materials science, with its core involving the construction and solution of the Kohn-Sham Hamiltonian. Despite its importance, the application of DFT is…
A classical density functional theory (cDFT) based on the PC-SAFT equation of state is proposed for the calculation of adsorption equilibria of pure substances and their mixtures in covalent organic frameworks (COFs). Adsorption isotherms…
We investigate configuration-interaction (CI) calculations on a basis of molecular orbitals generated by preliminary density-functional theory (DFT) calculations. We use this CI/DFT framework to improve the modeling of core-excited states…
Structural geometries, formation enthalpies, and dissociation energies of all diatomic and triatomic molecules consisting of the four basic elements C, H, N, and/or O are calculated from the projector augmented wave (PAW) density functional…
Nuclear density functional theory (DFT) is the tool of choice in describing properties of complex nuclei and intricate phases of bulk nucleonic matter. It is a microscopic approach based on an energy density functional representing the…
Detailed physisorption data from experiment for the H_2 molecule on low-index Cu surfaces challenge theory. Recently, density-functional theory (DFT) has been developed to account for nonlocal correlation effects, including van der Waals…
Nuclear Magnetic Resonance (NMR) spectroscopy is particularly well-suited to determine the structure of molecules and materials in powdered form. Structure determination usually proceeds by finding the best match between experimentally…
Density functional theory (DFT) has been actively used and developed recently. DFT is an efficient instrument for describing a wide range of nanoscale phenomena: wetting transition, capillary condensation, adsorption, and others. In this…
The projection-based wave function (WF)-in-DFT embedding enables an efficient description of both the energetics and properties of large and complex chemical systems, with accuracy exceeding that of pure DFT. Recently, we have proposed…
In condensed matter physics and materials science, predicting material properties necessitates understanding intricate many-body interactions. Conventional methods such as density functional theory (DFT) and molecular dynamics (MD) often…
Density functional theory (DFT) remains the most widely used electronic structure method. Although exact in principle, in practice, it relies on approximations to the exchange-correlation (XC) functional, which is known to be a unique…
Medium-entropy alloys (MEAs) such as CoCrFeNi and CoCrNi are promising structural materials owing to their outstanding mechanical and thermal properties, which arise from complex chemical disorder and atomic-scale interactions. Although…
Two of the most widely used electronic structure theory methods, namely Hartree-Fock and Kohn-Sham density functional theory, both requires the iterative solution of a set of Schr\"odinger-like equations. The speed of convergence of such…
A system of soft ellipsoid molecules confined between two planar walls is studied using classical Density Functional Theory (DFT). Both the isotropic and nematic phases are considered. The excess free energy is evaluated using two different…
Crystal structure prediction (CSP) for inorganic materials is one of the central and most challenging problems in materials science and computational chemistry. This problem can be formulated as a global optimization problem in which global…
Magnetite has attracted increasing attention in recent years due to its promising and diverse applications in biomedicine. Theoretical modelling can play an important role in understanding magnetite-based nanomaterials at the atomic scale…
A new method to calculate spectroscopic properties of deformed nuclei is proposed: configuration interaction on top of projected density functional theory (CI-PDFT). The general concept of this approach is discussed in the framework of…
Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate…