Related papers: Applying the Density Matrix Expansion with Coordin…
We present details of the derivation of local chiral effective field theory interactions to next-to-next-to-leading order, and show results for nucleon-nucleon phase shifts and deuteron properties for these potentials. We then perform…
We recently introduced an efficient methodology to perform density-corrected Hartree-Fock density functional theory (DC(HF)-DFT) calculations and an extension to it we called "corrected" HF DFT (C(HF)-DFT). In this work, we take a further…
Ensemble density functional theory (EDFT) is a promising alternative to time-dependent density functional theory for computing electronic excitation energies. Using coordinate scaling, we prove several fundamental exact conditions in EDFT…
Electrons in zero external magnetic field can be studied with density functional theory (DFT) or with spin-DFT (SDFT). The latter is normally used for open shell systems because its approximations appear to model better the exchange and…
The extension of the density functional theory (DFT) to include pairing correlations without formal violation of the particle-number conservation condition is described. This version of the theory can be considered as a foundation of the…
In this manuscript we provide an outline of the numerical methods used in implementing the density constrained time-dependent Hartree-Fock (DC-TDHF) method and provide a few examples of its application to nuclear fusion. In this approach,…
We present the effective field theory for dark matter interactions with the visible sector that is valid at scales of O(1 GeV). Starting with an effective theory describing the interactions of fermionic and scalar dark matter with quarks,…
We address the efficient computation of power-law-based interaction potentials of homogeneous $d$-dimensional bodies with an infinite $n$-dimensional array of copies, including their higher-order derivatives. This problem forms a serious…
Density functional theory (DFT) is one of the primary approaches to get a solution to the many-body Schrodinger equation. The essential part of the DFT theory is the exchange-correlation (XC) functional, which can not be obtained in…
Machine learning interatomic potentials are revolutionizing large-scale, accurate atomistic modelling in material science and chemistry. Many potentials use atomic cluster expansion or equivariant message passing frameworks. Such frameworks…
We present a determination of optical potentials using the double-folding method based on chiral effective field theory nucleon-nucleon interactions at next-to-next-to-leading order combined with dispersion relations to constrain the…
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…
Using first-principle calculations, we demonstrate several approaches to manipulate Dzyaloshinskii-Moriya Interaction (DMI) in ultrathin magnetic films. First, we find that DMI is significantly enhanced when the ferromagnetic (FM) layer is…
Chiral effective field theory complements numerical simulations of quantum chromodynamics (QCD) on a space-time lattice. It provides a model-independent formalism for connecting lattice simulation results at finite volume and a variety of…
We investigate a class of interacting dark energy (IDE) models arising from density-driven spontaneous symmetry breaking in a conformally coupled scalar-tensor framework. In this construction, the dark matter-scalar interaction is…
A relativistic Hartree-Fock Lagrangian including a chiral potential and nucleon polarisation is investigated in hopes of providing a better description of dense nuclear matter. We fully consider the contribution of the exchange Fock term to…
We analyse the $3+1$ D equilibrium chiral magnetic effect (CME). We apply derivative expansion to the Wigner transform of the two - point Green function. This technique allows us to express the response of electric current to external…
Sum rules in effective field theories, predicated upon causality, place restrictions on scattering amplitudes mediated by effective contact interactions. Through unitarity of the $S$-matrix, these imply that the size of higher dimensional…
The increasing interest in the Mueller density-matrix-functional theory has led us to a systematic mathematical investigation of its properties. This functional is similar to the Hartree-Fock functional, but with a modified exchange term in…
The crucial step in density-corrected Hartree-Fock density functional theory (DC(HF)-DFT) is to decide whether the density produced by the density functional for a specific calculation is erroneous and hence should be replaced by, in this…