Finite-temperature density functional theory (DFT) has become of topical interest, partly due to the increasing ability to create novel states of warm-correlated matter (WCM).Warm-dense matter (WDM), ultra-fast matter (UFM), and high-energy density m...
The recently introduced version of the density functional theory that employs a set of spherically symmetric densities instead of the density has a ‘set-representability problem’. It is not known if a density exists for a given set of the...
Quantum embedding is a divide and conquer strategy that aims at solving the electronic Schrödinger equation of sizeable molecules or extended systems. We establish in the present work a clearer and in-principle-exact connection between density m...
This article presents a reformulation of the Theory of Functional Connections: a general methodology for functional interpolation that can embed a set of user-specified linear constraints. The reformulation presented in this paper exploits the underl...
The properties of many materials at the atomic scale depend on the electronic structure, which requires a quantum mechanical treatment. The most widely used approach to make such a treatment feasible is density functional theory (DFT), the advances i...
The formulation of Quantum Field Theory (QFT) in phase space offers a unique alternative to operator and path-integral paradigms, providing distinct conceptual advantages for semiclassical expansions. In this work, we present a systematic and self-co...
A formulation of density functional theory (DFT) is constructed as an application of the method of maximum entropy for an inhomogeneous fluid in thermal equilibrium. The use of entropy as a systematic method to generate optimal approximations is exte...
Recent developments in the density-functional theory of electron correlations in many-body lattice models are reviewed. The theoretical framework of lattice density-functional theory (LDFT) is briefly recalled, giving emphasis to its universality and...
This paper extends the Theory of Functional Connections (TFC) to a new class of admissibility conditions, referred to as divergent constraints, which prescribe an unbounded asymptotic behavior of the solution at one or more specified locations. While...
A conformational analysis of nine macrocyclic thioether musks has been carried out using molecular mechanics (MMFF), density functional theory (DFT) using both B3LYP and M06 functionals, as well as Hartree-Fock and post-Hartree-Fock (MP2) ab initio m...
The classical Density Functional Theory (DFT) is introduced as an application of entropic inference for inhomogeneous fluids in thermal equilibrium. It is shown that entropic inference reproduces the variational principle of DFT when information abou...
Nonlocal quantum field theory (QFT) of one-component scalar field
Adsorption of Li and Na on pristine and defective graphene and graphene oxide (GO) is studied using density functional theory (DFT) structural and electronic calculations, quantum theory of atoms in molecules (QTAIM), and electron localization functi...
Recently, a new method [P. Partovi-Azar and D. Sebastiani, J. Chem. Phys. 152, 064101 (2020)] was proposed to increase the efficiency of proton transfer energy calculations in density functional theory by using the T
Multi-reference effects can be covered by density functional theory (DFT) either implicitly via the exchange-correlation functional or explicitly via the form of the Kohn-Sham wave function. With the help of the exchange hole it is shown that the sel...
Rechargeable Lithium-ion batteries (LIBs) have experienced swift advancement and widespread commercialization in electronic devices and electric vehicles, driven by their exceptional efficiency, energy capacity, and elevated power density. However, t...
The density functional theory proposed earlier for excited states of Coulomb systems is discussed. The localized Hartree–Fock (LHF) and the Krieger, Li, and Iafrate (KLI) methods combined with correlation are generalized for excited states. Illustrat...
The last decade has seen a continued development of better experimental techniques to measure equation-of-state (EOS) for various materials. These improvements of both static and shock-compression approaches have increased the accuracy of the EOS and...
Density functional theory (DFT) is a commonly used methodology favored by experts and non-experts alike. It is a useful tool for the investigation of atomic, molecular and surface systems, offering an efficient and often reliable approach to calculat...
We discuss the basic concepts of density functional theory (DFT) as applied to materials modeling in the microscopic, mesoscopic and macroscopic length scales. The picture that emerges is that of a single unified framework for the study of both quant...
We have developed a highly efficient computation method based on density functional theory (DFT) within a set of fully symmetrized basis functions for the C60 buckyball, which possesses the icosahedral (
This paper investigates the mechanism of nitrogen- and oxygen-containing functional groups in the collaborative adsorption of harmful gases by activated carbon through numerical simulation. The aim is to provide theoretical guidance for the industria...
This work presents an initial analysis of using bijective mappings to extend the Theory of Functional Connections to non-rectangular two-dimensional domains. Specifically, this manuscript proposes three different mappings techniques: (a) complex mapp...
Theoretical reactivity indices based on the conceptual Density Functional Theory (DFT) have become a powerful tool for the semiquantitative study of organic reactivity. A large number of reactivity indices have been proposed in the literature. Herein...
Metakaolin (MK) is a high-quality, reactive nanomaterial that holds promising potential for large-scale use in improving the sustainability of cement and concrete production. It can replace cement due to its pozzolanic reaction with calcium hydroxide...
Organic-molecule fluorophores with emission wavelengths in the second near-infrared window (NIR-II, 1000–1700 nm) have attracted substantial attention in the life sciences and in biomedical applications because of their excellent resolution and sensi...
A time-independent density functional theory for excited states of Coulomb systems has recently been proposed in a series of papers. It has been revealed that the Coulomb density determines not only its Hamiltonian, but the degree of excitation as we...
We study the Schrödinger equation in quantum field theory (QFT) in its functional formulation. In this approach, quantum correlation functions can be expressed as classical expectation values over (complex) stochastic processes. We obtain a stoc...
This work presents an investigation to model chemical bonding in various dimers based on the atomic fragment approach. The atomic fragment approach is an ab-initio, parameter-free implementation of orbital-free density functional theory which is base...
Within the framework of the density functional theory (DFT) and the hybrid functional B3LYP by means of the CRYSTAL17 program code, the wavenumbers and intensities of normal oscillations of MgCO3, CaCO3, ZnCO3, CdCO3 in the structure of calcite; CaMg...
The density functional theory developed earlier for Coulombic excited states is reconsidered using the nodal variational principle. It is much easier to solve the Kohn–Sham equations, because only the correct number of nodes of the orbitals should be...
The low-lying energy structures of small planar aluminum clusters Aln (n = 3–6, 8–10), hydrogenated small planar aluminum clusters AlnHm (n = 3–8, m = 1–2) and the lowest-energy structure of AlnHm (n = 6–10, m = 0–...
There are a large number of materials with mild stiffness, which are not as soft as tissues and not as strong as metals. These semihard materials include energetic materials, molecular crystals, layered materials, and van der Waals crystals. The inte...
The aggregation ability and exciton dynamics of dyes are largely affected by properties of the dye monomers. To facilitate aggregation and improve excitonic function, dyes can be engineered with substituents to exhibit optimal key properties, such as...
Lignin is one of the building blocks of plant cell walls, and the study of the spectral characterization of its cleavage process can help to monitor the production and reuse of straw after decay. In this paper, four theoretical model structures of li...
The hydrolysis mechanism of americium was calculated using density functional theory, and the detailed microscopic reaction mechanism was obtained. The results show that americium reacts with water along the octet state to produce oxides and H2, and...
Efficiently discovering the interaction of the collector oleate and siderite is of great significance for understanding the inherent function of siderite weakening hematite reverse flotation. For this purpose, investigation of the adsorption behavior...
Conventional frontier molecular orbital theory is not able to satisfactorily explain the regioselectivity outcome of the nitrilimine–alkene cycloaddition. We considered that conceptual density functional theory (DFT) could be an effective theoretical...
It is crucial to control and comprehend the interaction between elemental adsorbates and two-dimensional materials to drive future generations of electronic, sensing, and energy applications. One such material, particularly interesting from the persp...
This paper introduces a novel closed-loop optimal controller that integrates the Extreme Theory of Functional Connections (X-TFC) with receding horizon control (RHC), referred to as X-TFC-RHC. The controller reformulates a sequence of linearized or q...
To better understand the hydrogen corrosion mechanism on uranium surfaces and assess the hydrogen penetration resistance of Al-U alloys, the adsorption of hydrogen atoms on U(110), Al(111), and nAl/U(110) alloy surfaces was systematically studied thr...
Triboelectrification is a ubiquitous and poorly understood phenomenon in powder processing, particularly for pharmaceutical powders. Charged particles can adhere to vessel walls, causing sheeting; they can also cause agglomeration, threatening the st...
The halo phenomenon in exotic nuclei has long been an important frontier in nuclear physics research since its discovery in 1985. In parallel with the experimental progress in exploring halo nuclei, the covariant density functional theory has become...
17 October 2025
Psychological and motivational factors are implicated in various medical conditions, yet the link between physical health and life aspirations, as defined in Self-Determination Theory (SDT), remains underexplored. To address this gap and advance theo...
The chemical hardness concept and its realization within the conceptual density functional theory is approached with innovative perspectives, such as the electronegativity and hardness equalization of atoms in molecules connected with the softness ke...
A recently developed valence-bond-based multireference density functional theory, named λ-DFVB, is revisited in this paper. λ-DFVB remedies the double-counting error of electron correlation by decomposing the electron–electron int...
This paper shows how to obtain highly accurate solutions of eighth-order boundary-value problems of linear and nonlinear ordinary differential equations. The presented method is based on the Theory of Functional Connections, and is solved in two step...
In this work, we consider low-enthalpy polymorphs of ice, predicted previously using a modified basin-hopping algorithm for crystal-structure prediction with the TIP4P empirical potential at three pressures (0, 4 and 8 kbar). We compare and (re)-rank...
Within density functional theory (DFT), where the density is the fundamental variable, quantum phase transitions (QPTs) can be formulated through a Hamiltonian
Internal energies, enthalpies, phonon dispersion curves, and superconductivity of atomic metallic hydrogen are calculated. The standard use of pseudopotentials in density-functional theory are compared with full Coulomb-potential, all-electron linear...
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