相关论文: A Conceptual DFT Approach Towards Developing New Q…

Density functional approximations (DFAs) suffer from delocalization error, which limits their accuracy in predicting electron affinities (EAs), ionization potentials (IPs), and quasiparticle energies. In this work, we present a theoretical…

The electronic and magnetic properties of many strongly-correlated systems are controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the…

Partial charges are a central concept in general chemistry and chemical biology, yet dozens of different computational definitions exist. In prior work [M. Cho et al., \textit{ChemPhysChem} {\bf 21}, 688-696 (2020)], we showed that these…

Intrinsically disordered proteins (IDPs) are important for biological functions. In contrast to folded proteins, molecular recognition among certain IDPs is "fuzzy" in that their binding and/or phase separation are stochastically governed…

Methods of computational quantum chemistry provide accurate approximations of molecular properties crucial for computer-aided drug discovery and other areas of chemical science. However, high computational complexity limits the scalability…

A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…

We study the density of states method to explore the phase diagram of the chiral transition on the tempeature and quark chemical potential plane. Four quark flavours are used in the analysis. Though the method is quite expensive small…

This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…

A new method ( PI-DFT ) which combines path integrals and density functional theory is proposed as a pathway to many fields of physics. Within path integral theory it is possible to construct particle densities without explicitly…

We analyze the dynamical response functions of strongly interacting quantum critical states described by conformal field theories (CFTs). We construct a self-consistent holographic model that incorporates the relevant scalar operator…

The subject of this thesis is the rigorous construction of QFT models with nontrivial interaction. Two different approaches in the framework of AQFT are discussed. On the one hand, an inverse scattering problem is considered. A given…

The ability to reliably predict the structures and stabilities of a molecular crystal and its polymorphs without any prior experimental information would be an invaluable tool for a number of fields, with specific and immediate applications…

Crystal structure prediction (CSP) stands as a powerful tool in materials science, driving the discovery and design of innovative materials. However, existing CSP methods heavily rely on formation enthalpies derived from density functional…

Materials engineering using atomistic modeling is an essential tool for the development of qubits and quantum sensors. Traditional density-functional theory (DFT) does however not adequately capture the complete physics involved, including…

Machine learning approaches in drug discovery, as well as in other areas of the chemical sciences, benefit from curated datasets of physical molecular properties. However, there is a lack of sufficiently large data collections that include…

$QQ^\prime qq\bar q$ pentaquarks are studied in a potential model, under the hypothesis that they are composite objects of two diquarks and one antiquark. The interaction between two colored objects includes two contributions, one based on…

We study complex CFTs describing fixed points of the two-dimensional $Q$-state Potts model with $Q>4$. Their existence is closely related to the weak first-order phase transition and walking RG behavior present in the real Potts model at…

An effective theory of the excited states of positronium is derived and some of its consequences are explored. At large physical separation, the binding of the electron and positron is assumed to be described completely by QED, whereas all…

A novel addition to the family of integral transforms, the quadratic phase Fourier transform (QPFT) embodies a variety of signal processing tools, including the Fourier transform (FT), fractional Fourier transform (FRFT), linear canonical…

Quark number susceptibilities as computed in lattice QCD are commonly believed to provide insights into the microscopic structure of QCD matter, in particular its degrees of freedom. We generalize a previously constructed partonic…