相关论文: Quantum Stress Focusing in Descriptive Chemistry

Quantum entanglement is a concept commonly used with reference to the existence of certain correlations in quantum systems that have no classical interpretation. It is a useful resource to enhance the mutual information of memory channels…

We illustrate the main features of a recently proposed method based on ensemble density functional theory to divide rigorously a complex molecular system into its parts [M.H. Cohen and A. Wasserman, J. Phys. Chem. A 111, 2229 (2007)]. The…

Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…

The density-functional approach to quantum electrodynamics is extending traditional density-functional theory and opens the possibility to describe electron-photon interactions in terms of effective Kohn-Sham potentials. In this work, we…

We provide and discuss complex analytic methods for overcoming the formal character of formal deformation quantization. This is a necessity for returning to physically meaningful statements, and accounts for the fact that the formal…

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 exploit the analogy with the quantum Hall (QH) effect for electrons to study the possible atomic QH states of a rapidly-rotating Bose-Einstein condensate. Actually, there is a nearly perfect map of the present problem in the QH regime to…

The photochemical acid generation is refined from the first principles of quantum electrodynamics. First, we briefly review the formulation of the quantum theory of light based on the quantum electrodynamics framework to establish the…

In interiors of celestial objects matter is subdued to extremely high values of pressure.Theoretical analysis of the behaviour of atoms and molecules under high pressure is a complex quantum mechanical and statistical problem. The aim of…

Chemical bonding is the stabilization of a composite molecular system caused by different interactions in and between the subsystems, among the strong kinds of bonding is covalent bonding especially important. Characteristic for covalent…

At first, pressure formulas for the electrons under the external potential produced by fixed nuclei are derived both in the surface integral and volume integral forms concerning an arbitrary volume chosen in the system; the surface integral…

A relativistic quantum mechanical model to describe the quantum FEL dynamics has been developed. Neglecting the spin of electrons in the impacting beam, this model is based on the Klein-Gordon equation coupled to the Poisson equation for…

We present a description of finite dimensional quantum entanglement, based on a study of the space of all convex decompositions of a given density matrix. On this space we construct a system of real polynomial equations describing separable…

Systematic investigation of the accuracy of the description of the energies of deformed one-quasiparticle states has been performed in covariant density functional theory in actinide and rare-earth mass regions. The sources of the…

We show that the pressure acting on atoms and molecular systems within the compression cavity of the eXtreme-Pressure Polarizable Continuum method can be expressed in terms of the electron density of the systems and of the Pauli-repulsion…

The answers to many unsolved problems lie in the intractable chemical space of molecules and materials. Machine learning techniques are rapidly growing in popularity as a way to compress and explore chemical space efficiently. One of the…

We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…

Plasmons are fundamental excitations of metals which can be described in terms of electron dynamics, or in terms of the electromagnetic fields associated with them. In this work we develop a quantum description of plasmons in a double layer…

We revisit the results of Zamolodchikov and others on the deformation of two-dimensional quantum field theory by the determinant $\det T$ of the stress tensor, commonly referred to as $T\overline T$. Infinitesimally this is equivalent to a…

Motivated by the increasingly more important role of ab initio molecular dynamics models in material simulations, this work focuses on the definition of local stress, when the forces are determined from quantum-mechanical descriptions. Two…