Related papers: Quantification of electron correlation effects - Q…
Electron-phonon interactions are of great importance to a variety of physical phenomena, and their accurate description is an important goal for first-principles calculations. Isolated examples of materials and molecular systems have…
A method for increasing the accuracy of configuration interaction (CI) calculations of molecules and other electronic systems is proposed. The energy defect of a given calculation is associated with the electron pair origin of…
The quantum mechanical description of the chemical bond is generally given in terms of delocalized bonding orbitals, or, alternatively, in terms of correlations of occupations of localised orbitals. However, in the latter case, multiorbital…
Information and correlations in a quantum system are closely related through the process of measurement. We explore such relation in a many-body quantum setting, effectively bridging between quantum metrology and condensed matter physics.…
The temperature dependence of Coulomb blockade peak height correlation is used to investigate how adding electrons to a quantum dot alters or "scrambles" its electronic spectrum. Deviations from finite-temperature random matrix theory with…
We study the development of electron-electron correlations in circular quantum dots as the density is decreased. We consider a wide range of both electron number, N<=20, and electron gas parameter, r_s<18, using the diffusion quantum Monte…
Quantitatively accurate electronic structure calculations rely on the proper description of electron correlation. A judicious choice of the approximate quantum chemistry method depends upon the importance of dynamic and nondynamic…
The osmotic coefficient of solutions of rod-like polyelectrolytes is considered by comparing current theoretical treatments and simulations to recent experimental data. The discussion is restricted to the case of monovalent counterions and…
The Colle and Salvetti approach [Theoret. Chim. Acta, 37, 329 (1975)] to the calculation of the correlation energy of a system is modified in order to explicitly include into the theory the kinetic contribution to the correlation energy.…
In quantum information theory it is generally accepted that quantum mutual information is an information-theoretic measure of total correlations of a bipartite quantum state. We argue that there exist quantum states for which quantum mutual…
A model-operator approach to fully relativistic calculations of the nuclear recoil effect on energy levels in many-electron atomic systems is worked out. The one-electron part of the model operator for treating the normal mass shift beyond…
Strong correlation effects, such as a dramatic increase in the effective mass of the carriers of electricity, recently observed in the low density electron gas have provided spectacular support for the existence of a sharp metal-insulator…
Solvation effect might have a tremendous influence on chemical reactions. However, precise quantum chemistry calculations are most often done either in vacuum neglecting the role of the solvent or using continuum solvent model ignoring its…
The quantum theory of atoms in molecules, QTAIM, is employed to identify AIM and quantify their interactions through the partitioning of molecule into atomic basins in the real space and it is confined only to the purely electronic systems…
Enhancing the quantum correlations in realistic quantum systems interacting with the environment of finite temperature is an important subject in quantum information processing. In this paper, we use weak measurement and measurement…
We analyze the effects of quantum correlations, such as entanglement and discord, on the efficiency of phase estimation by studying four quantum circuits that can be readily implemented using NMR techniques. These circuits define a standard…
A cardinal obstacle to performing quantum-mechanical simulations of strongly-correlated matter is that, with the theoretical tools presently available, sufficiently-accurate computations are often too expensive to be ever feasible. Here we…
One of the most remarkable features of quantum physics is that attributes of quantum objects, such as the wave-like and particle-like behaviors of single photons, can be complementary in the sense that they are equally real but cannot be…
We propose a descriptor for molecular electronic structure that is based solely on the one- and two-electron integrals but is translationally, rotationally, and unitarily invariant. Then, directly exploiting size consistency, we train and…
We investigate the stability of few-electron quantum phases in vertically coupled quantum dots under a magnetic field of arbitrary strength and direction. The orbital and spin stability diagrams of realistic devices containing up to five…