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We determine the next-to-leading order dispersion laws for slow-moving quarks in hard-thermal-loop perturbation of high-temperature QCD where weak coupling is assumed. Real-time formalism is used. The next-to-leading order quark self-energy…
Polymer self-consistent field theory techniques are used to derive quantum density functional theory without the use of the theorems of density functional theory. Instead, a free energy is obtained from a partition function that is…
Correlation functions, such as static and dynamic structure factors, offer a versatile approach to analyzing atomic-scale structure and dynamics. By having access to the full dynamics from atomistic simulations, they serve as valuable tools…
The structural properties of additive binary hard-sphere mixtures are addressed as a follow-up of a previous paper [S. Pieprzyk et al., Phys. Rev. E 101, 012117 (2020)]. The so-called rational-function approximation method and an approach…
The response of an infinite, periodic, insulating, solid to an infinitesimally small electric field is investigated in the framework of Density Functional Theory. We find that the applied perturbing potential is not a unique functional of…
The reliable prediction of optical and fundamental gaps of finite size systems using density functional theory requires to account for the potential self-interaction error, which is notorious for degrading the description of charge transfer…
Quantum effects of plasmonic phenomena have been explored through ab-initio studies, but only for exceedingly small metallic nanostructures, leaving most experimentally relevant structures too large to handle. We propose instead an…
In this work we explore the potential of a new data-driven approach to the design of exchange-correlation (XC) functionals. The approach, inspired by convolutional filters in computer vision and surrogate functions from optimization,…
Motivated by the growing interest in accessing the spin structure of multi-boson processes and in measuring quantum entanglement at high energies, we study polarisation and spin-correlation coefficients in di-boson systems. We show that…
Materials with large second-order nonlinearities are crucial for next-generation integrated photonics. Spontaneously oriented organic thin films prepared by physical vapor deposition offer a promising poling-free and scalable approach. This…
Double-hybrid density functional theory (DHDFT) offers a pathway to accuracies approaching composite wavefunction approaches like G4 theory. However, the GLPT2 (G{\"o}rling 2nd order perturbation theory) term causes them to partially…
Evolutionary algorithms for molecular design require computationally efficient yet accurate fitness functions. We systematically benchmark Hartree-Fock and density functional theory for predicting molecular first hyperpolarizability…
We present a density functional scheme for calculating the pair density (PD) by means of the correlated wave function. This scheme is free from both of problems related to PD functional theory, i.e., (a) the need to constrain the…
Atomic polarization phenomena impinge upon a number of areas and processes in physics. The dielectric constant and refractive index of any gas are examples of macroscopic properties that are largely determined by the dipole polarizability.…
A new implementation is proposed for including van der Waals interactions in Density Functional Theory using the Maximally-Localized Wannier functions. With respect to the previous DFT/vdW-WF method, the present DFT/vdW-WF2 approach, which…
We use density functional theory to describe the phase behaviors of rigid molecules. The construction of kernel function G(x, P, x, P) is discussed. Excluded-volume potential is calculated for two types of molecules with C_{2v} symmetry.…
The polarisation of top quarks produced in high energy processes can be a very sensitive probe of physics beyond the Standard Model. The kinematical distributions of the decay products of the top quark can provide clean information on the…
A new class of analytic wave functions is derived for two dimensional N-electron (2 <= N < infinity) systems in high magnetic fields. These functions are constructed through breaking (at the Hartree-Fock level) and subsequent restoration…
We construct model wavefunctions for the collective modes of fractional quantum Hall systems. The wavefunctions are expressed in terms of symmetric polynomials characterized by a root partition and a "squeezed" basis, and show excellent…
Recently, Tao and Mo (TM) derived a meta-generalized gradient approximation functional based on a model exchange-correlation hole. In this work, the performance of this functional is assessed on standard test sets, using the…