Related papers: Quantum Stress Focusing in Descriptive Chemistry
Stress is calculated routinely in atomistic simulations. The widely used microscopic stress formulas derived from classical or quantum mechanics, however, are distinct from the concept of Cauchy stress, i.e., the true mechanical tress. This…
The effect of external strain on surface properties of simple metals is considered within the modified stabilized jellium model. The equations for the stabilization energy of the deformed Wigner-Seitz cells are derived as a function of the…
Analytical expressions for the binding energy of electrons and positrons in dielectric clusters, analysed in this work, neglect the elastic effects. Therefore, we present the density-functional theory for neutral liquid clusters that…
Many computational methods in ab initio quantum chemistry are formulated in terms of high-order tensor contractions, whose cost determines the size of system that can be studied. We introduce stochastic tensor contraction to perform such…
This work is a conceptual analysis of certain recent developments in the mathematical foundations of Classical and Quantum Mechanics which have allowed to formulate both theories in a common language. From the algebraic point of view, the…
We prove that the stress tensor, tau^{ab}, of a molecular system with arbitrary, short-range interactions can be point-wisely expressed as the functional derivative of the partition function with respect to the local deformation tensor. In…
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 many-electron problem is not just at the heart of condensed matter phenomena, but also essential for first-principles simulation of chemical phenomena. Strong correlation in chemical systems are prevalent and present a…
Quantum electrodynamics near a boundary is investigated by considering the inertial mass shift of an electron near a dielectric or conducting surface. We show that in all tractable cases the shift can be written in terms of integrals over…
A recently developed formalism in which Kohn-Sham calculations are combined with an ``average pair density functional theory'' is reviewed, and some new properties of the effective electron-electron interaction entering in this formalism…
We formulate the Kohn-Sham equations for the fractional quantum Hall effect by mapping the original electron problem into an auxiliary problem of composite fermions that experience a density dependent effective magnetic field.…
We present an unambiguous formulation for the total energy density within density-functional theory. We propose that it be used as a tool for the interpretation of computed energy and electronic structure changes during structural…
The development of a self-consistent thermodynamic theory of quantum systems is of fundamental importance for modern physics. Still, despite its essential role in quantum science and technology, there is no unifying formalism for…
The electron energy and density matrices in molecular systems are convex in respect of the number of particles. So that, the chemical descriptors based on their derivatives present the hamper of discontinuities for isolated systems and…
Quantum stochastic differential equations have been used to describe the dynamics of an atom interacting with the electromagnetic field via absorption/emission processes. Here, by using the full quantum stochastic Schroedinger equation…
Accurate description of deformed atomic nuclei by the orbital-free density functional theory has been a longstanding textbook challenge, due to the difficulty in accounting for the intricate quantum shell effects that are present in such…
We present an accurate and efficient formulation of the stress tensor for real-space Kohn-Sham Density Functional Theory (DFT) calculations. Specifically, while employing a local formulation of the electrostatics, we derive a linear-scaling…
The computational and theoretical analysis carried out in this article demonstrates the existence of a nontrivial mechanism for the compression of a submicron-sized gas bubble formed by a gas of classical ions and a gas of degenerate…
A new approach for describing the effective electronic states of "atoms in compounds" to study the properties of molecules and condensed matter which are circumscribed by the operators heavily concentrated in atomic cores is proposed. Among…
Quantum mechanics does not provide any ready recipe for defining energy density in space, since the energy and coordinate do not commute. To find a well-motivated energy density, we start from a possibly fundamental, relativistic…