Related papers: Efficient and accurate description of adsorption i…
We construct a reference benchmark set for atomic and molecular random-phase-approximation (RPA) correlation energies in a density functional theory (DFT) framework at the complete basis set limit. This set is used to evaluate the accuracy…
We calculate the potential energy surfaces for graphene adsorbed on Cu(111), Ni(111), and Co(0001) using density functional theory and the Random Phase Approximation (RPA). For these adsorption systems covalent and dispersive interactions…
The RPA long range correlations are known to play a significant role in understanding the depletion of single particle-hole states observed in (e, e') and (e, e'p) measurements. Here the Random Phase Approximation (RPA) theory, implemented…
We assess the performance of a recently proposed renormalized adiabatic local density approximation (rALDA) for \textit{ab initio} calculations of electronic correlation energies in solids and molecules. The method is an extension of the…
We present a low-scaling algorithm for the random phase approximation (RPA) with \textbf{k}-point sampling in the framework of tensor hypercontraction (THC) for electron repulsion integrals (ERIs). The THC factorization is obtained via a…
The adsorption or adhesion of large particles (proteins, colloids, cells, >...) at the liquid-solid interface plays an important role in many diverse applications. Despite the apparent complexity of the process, two features are…
An extension of the well established Reverse Monte Carlo (RMC) method for modeling systems under close confinement has been developed. The method overcomes limitations induced by close confinement in systems such as fluids adsorbed in…
Which density functional is the "best" for structure simulations of a particular material? A concise, first principles, approach to answer this question is presented. The random phase approximation (RPA)--- an accurate many body theory---…
We explore different variants of the random phase approximation (RPA) to the correlation energy derived from closed-shell ring-diagram approximations to coupled cluster doubles theory. We implement these variants in range-separated…
Zeolites, as representative porous materials, possess intricate three-dimensional frameworks that endow them with high surface areas and remarkable catalytic properties. There are a few factors that give a huge influence on the catalytic…
We report an improved implementation for evaluating the analytical gradients of the random phase approximation (RPA) electron-correlation energy based on atomic orbitals and the localized resolution of identity scheme. The more efficient…
The accurate computation of non-linear optical properties (NLOPs) in large polymers requires accounting for electronic correlation effects with a reasonable computational cost. The Random Phase Approximation (RPA) used in the adiabatic…
The random phase approximation (RPA) is exact for the exchange energy of a many-electron ground state, but RPA makes the correlation energy too negative by about 0.5 eV/electron. That large short-range error, which tends to cancel out of…
We present a real-space method for computing the random phase approximation (RPA) correlation energy within Kohn-Sham density functional theory, leveraging the low-rank nature of the frequency-dependent density response operator. In…
We present an efficient implementation of the random phase approximation (RPA) for molecular systems within the domain-based local pair natural orbital (DLPNO) framework. With optimized parameters, DLPNO-RPA achieves approximately 99.9%…
Highly accurate methods such as coupled cluster (CC) techniques can be used for periodic systems within the framework of the method of increments. Its extension to low-dimensional conducting system is considered. To demonstrate the…
We investigate the recovery of structures from large-area, low dose exposures that distribute the dose over many identical copies of an object. The reconstruction is done via a maximum likelihood approach that does neither require to…
We apply the analytically solvable model of two electrons in two orbitals to diradical molecules, characterized by two unpaired electrons. The effect of the doubly occupied and empty orbitals is taken into account by means of random phase…
Random sequential adsorption (RSA) is a time-dependent packing process, in which particles of certain shapes are randomly and sequentially placed into an empty space without overlap. In the infinite-time limit, the density approaches a…
We study the dynamics of a single Frenkel exciton in a disordered molecular chain. The coherent-potential approximation (CPA) is applied to the situation when the single-molecule excitation energies as well as the transition dipole moments,…