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A rapidly converging 4-dimensional Fourier shape parametrization is used to model the fission process of heavy nuclei. Potential energy landscapes are computed within the macroscopic-microscopic approach, on top of which the…
Multi-component metal nanoparticles (NPs) are of paramount importance in the chemical industry, as most processes therein employ heterogeneous catalysts. While these multi-component systems have been shown to result in higher product…
Thermal properties of low-density neutron matter are investigated by determinantal quantum Monte Carlo lattice calculations on 3+1 dimensional cubic lattices. Nuclear effective field theory (EFT) is applied using the pionless single- and…
We present a systematic, quasi-automated methodology for generating electronic models in the framework of second-principles density functional theory (SPDFT). This approach enables the construction of accurate and computationally efficient…
We introduce an orbital free electron density functional approximation based on alchemical perturbation theory. Given convergent perturbations of a suitable reference system, the accuracy of popular self-consistent Kohn-Sham density…
The maturation of analytical derivative theory over the past few decades has enabled classical electronic structure theory to provide accurate and efficient predictions of a wide variety of observable properties. However, classical…
An efficient method, preconditioned conjugate gradient method with a filtering function (PCG-F), is proposed for solving iteratively the Dirac equation in 3D lattice space for nuclear systems. The filtering function is adopted to avoid the…
In this work, the ground-state properties of the platinum isotopic chain, 160-238Pt, are studied within the covariant density functional theory. The calculations are carried out for a large number of even-even Pt isotopes by using the…
The standard model of classical Density Functional Theory for pair potentials consists of a hard-sphere functional plus a mean-field term accounting for long ranged attraction. However, most implementations using sophisticated Fundamental…
Particle-laden effects in high-speed flows require a coupled Euler and Lagrangian prediction technique with varying fidelity of thermochemical models, depending on the simulation conditions of interest. This requirement makes the…
The properties of high-density nuclear and neutron matter are studied using a relativistic mean-field approximation to the nuclear matter energy functional. Based on ideas of effective field theory, nonlinear interactions between the fields…
A model is developed, based on the density functional perturbation theory and the inverse Kohn-Sham method, that can be used to improve relativistic nuclear energy density functionals towards an exact but unknown Kohn-Sham…
In the latest version of the QMC model, QMC$\pi$-III-T, the density functional is improved to include the tensor component quadratic in the spin-current and a pairing interaction derived in the QMC framework. Traditional pairing strengths…
High throughput screening of materials for technologically relevant areas, like identification of better catalysts, electronic materials, ceramics for high temperature applications and drug discovery, is an emerging topic of research. To…
Nuclear energy density functionals (EDFs) have a long history of success in reproducing properties of nuclei across the table of the nuclides. They capture quantitatively the emergent features of bound nuclei, such as nuclear saturation and…
The prediction of cross sections for nuclei far off stability is crucial in the field of nuclear astrophysics. In recent calculations the nuclear level density -- as an important ingredient to the statistical model (Hauser-Feshbach) -- has…
We study thermodynamics of nuclear matter in a two-flavored parity doublet model within the mean field approximation. Parameters of the model are chosen to reproduce correctly the properties of the nuclear ground state. The model predicts…
In this letter, we present the first fully analytic derivation and implementation of nuclear gradients for the G$_0$W$_0$ method. For this, we leverage the recently established connection between the G$_0$W$_0$ approach and…
Linear-response time-dependent Density Functional Theory (LR-TDDFT) is a widely used method for accurately predicting the excited-state properties of physical systems. Previous works have attempted to accelerate LR-TDDFT using heterogeneous…
Nuclear structure models built from phenomenological mean fields, the effective nucleon-nucleon interactions (or Lagrangians), and the realistic bare nucleon-nucleon interactions are reviewed. The success of covariant density functional…