Related papers: Exact factorization of the time-dependent electron…
In this paper we introduce a new method for exact decomposition of propagating, nonlinear magnetohydrodynamic (MHD) disturbances into their component eigenenergies associated with the familiar slow, Alfv\'en, and fast wave eigenmodes, and…
Modeling the dynamics of non-bound states in molecules requires an accurate description of how electronic motion affects nuclear motion and vice-versa. The exact factorization (XF) approach offers a unique perspective, in that it provides…
Interaction of electromagnetic radiation with time-variant objects is a fundamental problem whose study involves foundational principles of classical electrodynamics. Such study is a necessary preliminary step for delineating the novel…
The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic…
Fromager and Lasorne [Electron. Struct. 6 025002 (2024)] have recently derived an in-principle exact Kohn-Sham density functional theory (KS-DFT) of electrons and nuclei, where the nuclear density and the (so-called conditional) electronic…
We propose a novel wave function partitioning method that integrates deep-learning variational Monte Carlo with ans\"atze based on generalized product functions. This approach effectively separates electronic wave functions (WFs) into…
The explicit density (rho) dependence in the coupling coefficients of the non-relativistic nuclear energy-density functional (EDF) encodes effects of three-nucleon forces and dynamical correlations. The necessity for a coupling coefficient…
The scattering of electromagnetic waves from obstacles with wave-material interaction in thin layers on the surface is described by generalized impedance boundary conditions, which provide effective approximate models. In particular, this…
We consider effects of the fields of strong electromagnetic waves on various characteristics of quantum processes. After a qualitative discussion of the effects of external fields on the energy spectra and angular distributions of the…
Time-dependent density functional theory (TDDFT) is presently enjoying enormous popularity in quantum chemistry, as a useful tool for extracting electronic excited state energies. This article explains what TDDFT is, and how it differs from…
In this work we analyze a system consisting in two-dimensional position-dependent massive particles in the presence of a Morse-like potential in two spatial dimensions. We obtain the exact wavefunctions and energies for a complete set of…
A quantum electrodynamical time-dependent density functional theory framework is applied to describe strongly coupled light--matter interactions in cavity environments. The formalism utilizes a tensor product approach, coupling real-space…
We relax the usual diagonal constraint on the matrix representation of the eigenvalue wave equation by allowing it to be tridiagonal. This results in a larger solution space that incorporates an exact analytic solution for the non-central…
Active (self-propelling) particles have emerged as innovative microscale tools in the field of single cell analysis with the advantages of being untethered, remotely controlled, hybrid powered, with sub-cellular precision. This study…
We report a systematic and accurate approach for deriving the bulk free energy surface (FES), a function of temperature, polarization, and strain, from the first-principles density functional theory (DFT) of proper ferroelectrics. The core…
The decoupling and freeze-out of energetic nuclear collisions is analysed in terms of transparent semi-classical decoupling formulae. They provide a smooth transition and generalise frequently employed instantaneous freeze-out procedures.…
By employing singles, doubles, and triples excitations within the relativistic coupled-cluster framework, we perform comprehensive calculations of a wide range of atomic properties for the Th$^{3+}$ ion. These properties are essential for…
This thesis is devoted to ab initio calculations of ground and excited state properties of different systems within density functional theory and time dependent density functional theory. From the numerical point of view we implemented an…
We present the formalism of Time-dependent Exchange Perturbation Theory (TDEPT) built to all orders of perturbation, for the arbitrary time dependency of perturbation. The theory takes into account the rearrangement of electrons among…
Nuclear density functional theory is the prevalent theoretical framework for accurately describing nuclear properties at the scale of the entire chart of nuclides. Given an energy functional and a many-body scheme (e.g., single- or…