Related papers: Local Volume Effects in the Generalized Pseudopote…

We introduce a class of interatomic potential models that can be automatically generated from data consisting of the energies and forces experienced by atoms, derived from quantum mechanical calculations. The resulting model does not have a…

We derive an analytic connection between the screened self-consistent effective potential from density functional theory (DFT) and atomic effective pseudopotentials (AEPs). The motivation to derive AEPs is to address structures with…

Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…

In this work we introduce a generalized flavor, in the sense of generalized Kohn-Sham density functional theory (gKS-DFT), of the recently derived local potential functional embedding theory (LPFET) [J. Chem. Theory Comput. 2025, 21, 20,…

Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…

A simple, novel, non-empirical, constraint-based orbital-free generalized gradient approximation (GGA) non-interacting kinetic energy density functional is presented along with illustrative applications. The innovation is adaptation of…

Developing reliable pseudopotentials for orbital-free density functional theory (OF-DFT), especially for transition metals, remains a significant challenge. In this study, we provide a theoretical framework for analyzing pseudization…

Pseudopotential theory has greatly driven first-principles calculations in materials, replacing the explicit treatment of the chemically inert core electrons with an effective potential acting only on the valence states. This is inherently…

iGVPT2 is a program for computing anharmonic corrections to vibration frequencies, based on force field expansion of the potential energy surface in normal mode coordinates. It includes second order vibrational perturbation theory (VPT2)…

In this work we investigate whether a certain phenomenological extension to the general relativity (GR), in the form of a gravitational phase transition (GPT) in the Universe, can reduce the external $Planck$ tensions with the local Hubble…

Simulation of materials at the atomistic level is an important tool in studying microscopic structure and processes. The atomic interactions necessary for the simulation are correctly described by Quantum Mechanics. However, the…

Generalized Effective Field Theory (GEFT) is the non-renormalizable extension of an Effective Field Theory where the Wilson coefficients are endowed by their own, independent scale dependence. Such an effective theory can be constructed by…

Accurate prediction of electron transport coefficients is crucial for understanding warm dense matter. Utilizing the density functional theory (DFT) with the Kubo-Greenwood formula is widely used to evaluate the electrical and thermal…

We propose a local real-space formulation for orbital-free DFT with density dependent kinetic energy functionals and a unified variational framework for computing the configurational forces associated with geometry optimization of both…

We present new alternative complete asymptotic expansions for the time harmonic low--frequency magnetic field perturbation caused by the presence of a conducting permeable object as its size tends to zero for the eddy current approximation…

The current paper is devoted to the investigation of the general form of the energy-momentum pseudotensor (pEMT) and the corresponding superpotential for the wide class of theories. The only requirement for such a theory is the general…

Using first-principal density functional theory (DFT) we explained the importance of pseudopotential for decribing the electronic and vibrational properties of rutile TiO2 (R-TiO2). Calculations were performed using the generalized gradient…

One can use the generalized uncertainty principle (GUP) to incorporate the minimum measurable length in quantum gravity. It may be interesting to have a minimal time interval as well as the minimal length in the relativistic version of…

An implementation of the generalized time-dependent generator coordinated method (TD-GCM) is developed, that can be applied to the dynamics of small- and large-amplitude collective motion of atomic nuclei. Both the generator states and…

We present an exact treatment of the thermodynamics of physical systems in the framework of the generalized uncertainty principle (GUP). Our purpose is to study and compare the consequences of two GUPs that one implies a minimal length…