Related papers: Efficient structural relaxation based on the rando…
We use molecular dynamics computer simulations and nuclear magnetic resonance experiments to investigate the dynamics of water at interfaces of molecular roughness and low mobility. We find that, when approaching such interfaces, the…
Electronic resonances are metastable states with finite lifetimes, encountered in processes such as photodetachment, electron transmission, and Auger decay. Resonances appear in Hermitian quantum mechanics as increased density of states in…
An approximation to the many-body London dispersion energy in molecular systems is expressed as a functional of the occupied orbitals only. The method is based on the local-RPA theory. The occupied orbitals are localized molecular orbitals…
Starting from the Random Phase Approximation (RPA), we generalize the schematic model of separable interaction defning subspaces of ph excitations with different coupling constants between them. This ansatz simplifies the RPA eigenvalue…
Double excitations are crucial to understanding numerous chemical, physical, and biological processes, but accurately predicting them remains a challenge. In this work, we explore the particle-particle random phase approximation (ppRPA) as…
The future applications of the short-duration, multi-MeV ion beams produced in the interaction of high-intensity laser pulses with solid targets will require improvements in the conversion efficiency, peak ion energy, beam monochromaticity,…
In this paper, we focus on the relaxed proximal point algorithm (RPPA) for solving convex (possibly nonsmooth) optimization problems. We conduct a comprehensive study on three types of relaxation schedules: (i) constant schedule with…
We design and analyse an energy stable, structure preserving and well-balanced scheme for the Ripa system of shallow water equations. The energy stability of the numerical solutions is achieved by introducing appropriate stabilisation terms…
Classical free energies for the cage and prism isomers of water hexamer computed by the self- consistent phonons (SCP) method and reversible scaling (RS) method are presented for several flexible water potentials. Both methods have been…
The particle-particle random phase approximation (ppRPA) within the hole-hole channel was recently proposed as an efficient tool for computing excitation energies of point defects in solids [J. Phys. Chem. Lett. 2024, 15, 2757-2764]. In…
Coupled cluster theory provides hierarchical many-particle models and is presently considered as the ultimate benchmark in quantum chemistry. Despite is practical significance, a rigorous mathematical analysis of its properties is still in…
We perform Random Phase Approximation (RPA) study of collective excitations in the bose-fermi mixed degenerate gas of Alkali-metal atoms at T=0. The calculation is done by diagonalization in a model space composed of particle-hole type…
Fragmentation of the dipole strength in the N=82 isotones 140Ce, 142Nd and 144Sm is calculated using the second random-phase approximation (SRPA). In comparison with the result of the random-phase approximation (RPA), the SRPA provides the…
Water clusters are known to form through hydrogen bonding. However, this study shows that the formation of very small water clusters significantly deviates from this mechanism and instead involves both hydrogen bonding and electron…
The Random Phase and Amplitude Formalism (RPA) has significantly extended the scope of weak turbulence studies. Because RPA does not assume any proximity to the Gaussianity in the wavenumber space, it can predict, for example, how the…
Intrinsically disordered proteins (IDPs) are typically low in nonpolar/hydrophobic but relatively high in polar, charged, and aromatic amino acid compositions. Some IDPs undergo liquid-liquid phase separation in the aqueous milieu of the…
We present an analytical proof and numerical demonstrations of the equivalence of the correlation energy from particle-particle random phase approximation (pp-RPA) and ladder-couple-cluster-doubles (ladder-CCD). These two theories reduce to…
Self-Consistent RPA is rederived in a consistent way with the help of the Coupled Cluster ground state wave function truncated at the two body level. An exact killing operator for this wave function is introduced allowing for a detailed…
We introduce the Korringa-Kohn-Rostocker non-local coherent potential approximation (KKR-NLCPA) for describing the electronic structure of disordered systems. The KKR-NLCPA systematically provides a hierarchy of improvements upon the widely…
Ab initio multi-reference configuration interaction calculations are performed for the Si(100) surface using a cluster approach. The convergence with respect to the cluster size is checked and the final results are taken from a $Si_{32}…