Related papers: A paradigm system for strong correlation and charg…
A new concept of the molecular structure optimization method based on quantum dynamics computations is presented. Nuclei are treated as quantum mechanical particles, as are electrons, and the many-body wave function of the system is…
Charge dynamics in an ultra-cold setup involving a laser dressed atom and an ion is studied here. This transfer of charge is enabled through molecular Rydberg states that are accessed via a laser. The character of the charge exchange…
Force fields uniquely assign interatomic forces for a given set of atomic coordinates. The underlying assumption is that electrons are in their quantum-mechanical ground state or in thermal equilibrium. However, there is an abundance of…
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…
The Hubbard model, which augments independent-electron band theory with a single parameter to describe electron-electron correlations, is widely regarded to be the `standard model' of condensed matter physics. The model has been remarkably…
The intriguing idea that strongly interacting electrons can generate spatially inhomogeneous electronic liquid crystalline phases is over a decade old, but these systems still represent an unexplored frontier of condensed matter physics.…
Naturally occuring or man-made systems displaying periodic spatial modulations of their properties on a nanoscale constitute superlattices. Such modulated structures are important both as prototypes of simple nanotechnological devices and…
The Hamiltonian conservative system of two interacting particles has been considered both in classical and quantum description. The quantum model has been realized using a symmetrized two-particle basis reordered in the unperturbed energy.…
Multicomponent methods are a conceptually simple way to include nuclear quantum effects into quantum chemistry calculations. In multicomponent methods, the electronic molecular orbitals are described using the linear combination of atomic…
We introduce a system-independent method to derive effective atomic C$_6$ coefficients and polarizabilities in molecules and materials purely from charge population analysis. This enables the use of dispersion-correction schemes in…
The symmetry-projected Hartree--Fock ansatz for the electronic structure problem can efficiently account for static correlation in molecules, yet it is often unable to describe dynamic correlation in a balanced manner. Here, we consider a…
The hydrogen molecule contains the basic ingredients to understand the chemical bond, i.e, a pair of electrons. We show a step to understand The Correspondence Principle for chaotic system in the Chemical World. The hydrogen molecule is…
These are introductory lectures to some aspects of the physics of strongly correlated electron systems. I first explain the main reasons for strong correlations in several classes of materials. The basic principles of dynamical mean-field…
An introduction to spin techniques in particle physics is given. Among the topics covered are: helicity formalism and its applications to the decay and scattering of spin-1/2 and spin-1 particles, techniques for evaluating helicity…
A simple field theory approach is developed to model the properties of charged, dielectric bodies and their associated counterions. This predictive theory is able to accurately describe the properties of systems (as compared to computer…
Becke and Edgecombe suggested in 1990 a theoretical tool to describe electron localization in atoms and molecules, an idea which was borrowed by a large number of nuclear theorists since 2011 to describe nucleon localization in nuclear…
Entanglement and quantum discord for a pair of nuclear spins $s=1/2$ in a nanopore filled with a gas of spin-carrying molecules (atoms) are studied. The correlation functions describing dynamics of dipolar coupled spins in a nanopore are…
An exchange correlation energy functional involving fractional power of the one-body reduced density matrix [Phys. Rev. B {\bf 78}, 201103 (2008)] is applied to finite systems and to the homogeneous electron gas. The performance of the…
A number of methods are discussed which may serve for a treatment of electron correlations in solids. When the electron correlations are relatively weak like in semiconductors or a number of ionic crystals one may start from a…
The charge and proton dynamics in hydrogen-bonded networks are investigated using ammonia as a model system. The fragmentation dynamics of medium-sized clusters (1-2 nm) upon single photon multi-ionization is studied, by analyzing the…