Related papers: Electron Correlation by Exchange Mapping in Electr…
Electronic structures are fully determined by the exchange-correlation (XC) potential. In this work, we develop a new method to construct reliable XC potentials by properly mixing the exact exchange and the local density approximation…
The random phase approximation (RPA) systematically overestimates the magnitude of the correlation energy and generally underestimates cohesive energies. This originates in part from the complete lack of exchange terms, which would…
The account of electron correlation and its efficient separation into dynamic and nondynamic parts plays a key role in the development of computational methods. In this paper we suggest a physically-sound matrix formulation to split…
We present a fully variational locally scaled self-interaction corrected (SIC) energy functional using complex optimal orbitals. This represents an important milestone for fully variational SIC energy functionals, which have been shown to…
How does an electrochemical interface respond to changes in the electrode potential? How does the response affect the key properties of the system - energetics, excess charge, capacitance? Essential questions key to ab-initio simulations of…
Multiconfiguration expansions frequently target valence correlation and correlation between valence electrons and the outermost core electrons. Correlation within the core is often neglected. A large orbital basis is needed to saturate both…
Electronic correlation is a fundamental topic in many-electron systems. To characterize this correlation, one may introduce the concept of exchange-correlation hole. In this paper, we first briefly revisit its definition and relation to…
Electron-phonon coupling (EPC) is fundamental for understanding the behavior of molecules and crystals, influencing phenomena such as charge transport, energy transfer, phase transitions, and polaron formation. Accurate computational…
Excited states exhibiting double excitation character are notoriously difficult to model using conventional single-reference methods, such as adiabatic time-dependent density-functional theory (TD-DFT) or equation-of-motion coupled cluster…
Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…
We compute the collisional energy loss of an {energetic} massive fermion crossing a chiral plasma at finite temperature characterized by an imbalance between the populations of left-handed and right-handed fermions. We find a new…
A self-consistent calculation scheme for correlated electron systems is created based on the density-functional theory (DFT). Our scheme is a multi-reference DFT (MR-DFT) calculation in which the electron charge density is reproduced by an…
We investigate the basis-set convergence of electronic correlation energies calculated using coupled cluster theory and a recently proposed finite basis-set correction technique. The correction is applied to atomic and molecular systems and…
Electronic correlation is believed to play an important role in exotic phenomena such as insulator-metal transition, colossal magneto resistance and high temperature superconductivity in correlated electron systems. Recently, it has been…
An improved algorithm to evaluate the nonrelativistic three-electron Hylleraas-Configuration Interaction (Hy-CI) kinetic energy integrals over Slater orbitals and the Hamiltonian in Hylleraas coordinates is shown. The resulting analytical…
We calculate the short-range exchange-correlation energy of the uniform electron gas with two modified electron-electron interactions. While the short-range exchange functionals are calculated analytically, Coupled-Cluster and…
Detailed quantum chemistry calculations within the multireference configuration interaction approximation with the Davidson correction (MRCI+Q) are presented using an aug-cc-pV6Z basis set, for the potential energy curves and transition…
Hybridized molecule/metal interfaces are ubiquitous in molecular and organic devices. The energy level alignment (ELA) of frontier molecular levels relative to the metal Fermi level (EF) is critical to the conductance and functionality of…
We show that the low lying spin states of two electrons in a semiconductor quantum dot can be strongly mixed by electron-electron asymmetric exchange. This mixing is generated by the coupling of electron spin to its orbital motion and to…
The exchange contribution to the energy of the hydrogen atom interacting with a proton is calculated from the polarization expansion of the wave function using the conventional surface-integral formula and two formulas involving volume…