Related papers: Electrostatic considerations affecting the calcula…
We investigate the quantum dynamics of Coulomb potential systems in thermal baths. We study these systems within the framework of open quantum dynamics theory, focusing on preserving the rotational symmetry of the entire system, including…
We present a comprehensive analysis of the halo model of cosmological large to small-scale structure statistics in the case of warm dark matter (WDM) structure formation scenarios. We include the effects of WDM on the linear matter power…
We consider the hydrodynamic effect of small particles on the dynamics of a much larger particle moving normal to a planar wall in a highly bidisperse dilute colloidal suspension of spheres. The gap $h_0$ between the large particle and the…
We develop a formalism to accurately account for the renormalization of electronic structure due to quantum and thermal nuclear motions within the Born-Oppenheimer approximation. We focus on the fundamental energy gap obtained from…
Numerical simulations of hydrated proteins show that protein hydration shells are polarized into a ferroelectric cluster with a large magnitude of its average dipole moment. The emergence of this new mesophase dramatically alters 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 structures of proteins exhibit secondary elements composed of helices and loops. Comparison of several water-only hydrophobicity scales with the functionalities of two repeat proteins shows that these secondary elements possess…
We study the effective behavior of heterogeneous energies arising in the modeling of material voids in geometrically linear elastic materials. Specifically, we consider functionals featuring bulk terms depending on the symmetrized gradient…
Globular proteins as well as recently synthesized colloids engineered with differently charged surface regions have in common a reduced bonding valence and a complex interaction pattern dominated by like-charge attraction and…
Using single-particle pseudopotential and many-particle configuration interaction methods, we compare various physical quantities of (In,Ga)As/GaAs quantum dot molecules (QDMs) made of dissimilar dots (heteropolar QDMs) with QDMs made of…
Folding and aggregation of proteins, the interaction between proteins and membranes, as well as the adsorption of organic soft matter to inorganic solid substrates belong to the most interesting challenges in understanding structure and…
A set of density functionals coming from different rungs on Jacob's ladder are employed to evaluate the electronic excited states of three Ru(II) complexes. While most studies on the performance of density functionals compare the vertical…
This study theoretically considers the motion of N identical inelastic particles between two oscillating walls. The particles' average energy increases abruptly at certain critical filling fractions, wherein the system changes into a…
The band dispersion of the two highest occupied molecular orbital (HOMO)-derived bands in thin crystalline Pentacene films grown on Bi(001) was determined by photoemission spectroscopy. Compared to first-principles calculations our data…
The dark energy dominated warm dark matter (WDM) model is a promising alternative cosmological scenario. We explore large-scale structure formation in this paradigm. We do this in two different ways: with the halo model approach and with…
The structure and function of biological molecules are strongly influenced by the water and dissolved ions that surround them. This aqueous solution (solvent) exerts significant electrostatic forces in response to the biomolecule's…
A conceptual difficulty in formulating the density functional theory of the fractional quantum Hall effect is that while in the standard approach the Kohn-Sham orbitals are either fully occupied or unoccupied, the physics of the fractional…
Recently, a new connection between density functional theory and kinetic theory has been proposed. In particular, it was shown that the Kohn-Sham (KS) equations can be reformulated as a macroscopic limit of the steady-state solution of a…
The Kohn-Sham scheme of density functional theory is one of the most widely used methods to solve electronic structure problems for a vast variety of atomistic systems across different scientific fields. While the method is fast relative to…
The dissociation of molecules, even the most simple hydrogen molecule, cannot be described accurately within density functional theory because none of the currently available functionals accounts for strong on-site correlation. This problem…