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Stimuli-responsive macromolecules display large conformational changes during their dynamics, sometimes switching states, and are an integral property for the development of soft functional materials. Here, we introduce a mean-field…

The thermodynamic approach to density functional theory (DFT) is used to derive a versatile theoretical framework for the treatment of finite-temperature (and in the limit, zero temperature) Bose-Einstein condensates (BECs). The simplest…

Density functional theory augmented with a Hubbard correction (DFT+U) is widely used to treat localized electronic states, but its predictions are often sensitive to the choice of the local projection space defining the correlated subspace.…

We propose a method that incorporates explicit derivative discontinuity of the total energy with respect to the number of electrons and treats both delocalization and static correlation effects in density functional calculations. Our…

A critical challenge for density functional theory (DFT) in practice is its limited ability to treat static electron correlation, leading to errors in its prediction of charges, multiradicals, and reaction barriers. Recently, we combined…

We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the…

We present an extensive numerical study of ground-state properties of confined repulsively interacting fermions on one-dimensional optical lattices. Detailed predictions for the atom-density profiles are obtained from parallel Kohn-Sham…

The journey of theoretical study on semiconductors is reviewed in a non-conventional way. We have started with the basic introduction of Hartree-Fock method and introduce the fundamentals of Density Functional Theory (DFT). From the oldest…

Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustration, yet they significantly increase the cost of…

This chapter presents the development of a density functional theory (DFT)-based method for accurate, reliable treatment of various resonances in atoms. Many of these are known to be notorious for their strong correlation, proximity to more…

This paper presents a novel Riemannian conjugate gradient method for the Kohn-Sham energy minimization problem in density functional theory (DFT), with a focus on non-metallic crystal systems. We introduce an energy-adaptive metric that…

Molecular-level understanding of the interactions between the constituents of an atomic structure is essential for designing novel materials in various applications. This need goes beyond the basic knowledge of the number and types of…

The effective on-site Coulomb interaction (Hubbard $U$) between 5$f$ electrons in actinide metals (Th-Cf) is calculated with the framework of density-functional theory (DFT) using linear response approach. The $U$ values seldom rely on the…

Time-dependent density-functional theory (TDDFT) is a powerful tool to study the non-equilibrium dynamics of inhomogeneous interacting many-body systems. Here we show that the simple adiabatic local-spin-density approximation for the…

Modern industrial recommendation systems improve recommendation performance by integrating multimodal representations from pre-trained models into ID-based Click-Through Rate (CTR) prediction frameworks. However, existing approaches…

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…

We develop a generalization of the Kohn-Sham density functional theory (KS-DFT) + Hubbard $U$ (DFT+$U$) method to the excited-state regime. This has the form of Hubbard $U$ corrected linear-response time-dependent DFT, or `TDDFT+$U$'.…

Density Functional Theory (DFT) is a powerful and accurate tool exploited in Nuclear Physics to investigate the ground-state and some collective properties of nuclei along the whole nuclear chart. Models based on DFT are, however, not…

For studying the group theoretical classification of the solutions of the density functional theory in relativistic framework, we propose quantum electrodynamical density-matrix functional theory (QED-DMFT). QED-DMFT gives the energy as a…

We present a new methodology for the linear-response time-dependent density functional theory (LR-TDDFT) calculation of the dynamic density response function of warm dense matter in an adiabatic approximation that can be used with any…