Related papers: Electron Correlation by Exchange Mapping in Electr…
In the present letter, it is demonstrated how full configuration interaction (FCI) results in extended basis sets may be obtained to within sub-kJ/mol accuracy by decomposing the energy in terms of many-body expansions in the virtual…
All density functional calculations of single-molecule transport to date have used continuous exchange-correlation approximations. The lack of derivative discontinuity in such calculations leads to the erroneous prediction of metallic…
Even when starting with a very poor initial guess, the iterative configuration interaction (iCI) approach can converge from above to full CI very quickly by constructing and diagonalizing a small Hamiltonian matrix at each…
A version of the configuration interaction (CI) method is developed which treats highly excited many-electron basis states perturbatively, so that their inclusion does not affect the size of the CI matrix. This removes, at least in…
Electron-electron correlation forms the basis of difficulties encountered in many-body problems. Accurate treatment of the correlation problem is likely to unravel some nice physical properties of matter embedded in this correlation. In an…
The nuclear-electronic orbital (NEO) approach incorporates nuclear quantum effects into quantum chemistry calculations by treating specified nuclei quantum mechanically, equivalently to the electrons. Within the NEO framework, excited…
The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules.…
We present a detailed study of the exchange-correlation hole and exchange-correlation energy per particle in the Si crystal as calculated by the Variational Monte Carlo method and predicted by various density functional models. Nonlocal…
The nuclear Schiff interaction (NSI) arises from a nuclear force that simultaneously violates spatial parity (P) and time reversal (T) symmetries, where T symmetry is equivalent to CP symmetry under CPT invariance. Detecting the NSI…
We perform time-dependent simulations of spin exchange for an electron pair in laterally coupled quantum dots. The calculation is based on configuration interaction scheme accounting for spin-orbit (SO) coupling and electron-electron…
We present a theoretical study of a four-electron four-quantum-dot system based on molecular orbital methods, which hosts a pair of singlet-triplet spin qubits. We explicitly take into account of the admixture of electron wave functions in…
Different computational methods are employed to evaluate elastic (rotationally summed) integral and differential cross sections for low energy (below about 10 eV) positron scattering off gas-phase C$_2$H$_2$ molecules. The computations are…
The accurate calculation of the (differential) correlation energy is central to the quantum chemical description of bond-formation and bond-dissociation processes. In order to estimate the quality of single- and multi-reference approaches…
Accurate calculations of strongly correlated materials remain a formidable challenge in condensed matter physics, particularly due to the computational demand of conventional methods. This paper presents an efficient solver for dynamical…
Energy levels, normal and specific mass shift parameters as well as electronic densities at the nucleus are reported for numerous states along the beryllium, boron, carbon, and nitrogen isoelectronic sequences. Combined with nuclear data,…
Microscopic models of electronic subsystems with orbital degeneracy of energy states and non-diagonal matrix elements of electron interactions (correlated hopping) are considered within the configuration-operator approach. Equations for…
Computational evidence shows that, when using natural orbitals to study (dynamical and non-dynamical) electron correlation, determinants with an odd number of excitations play a negligible role. Instead, doubly excited determinants rule the…
In this work, we develop a mathematical framework for a Selected Configuration Interaction (SCI) algorithm within a bi-orthogonal basis for transcorrelated (TC) calculations. The bi-orthogonal basis used here serves as the equivalent of the…
Coulomb integrals, i.e., matrix elements of bare or screened Coulomb interaction between one-electron orbitals, are fundamental objects in many approaches developed to tackle the challenging problem of calculating the electronic structure…
Plane-wave electronic-structure predictions based upon orbital-dependent density-functional theory (OD-DFT) approximations, such as hybrid density-functional methods and self-interaction density-functional corrections, are severely affected…