Related papers: Orbital-free effective embedding potential at nucl…
A recently developed finite element approach for fully numerical atomic structure calculations [S. Lehtola, Int. J. Quantum Chem. 119, e25945 (2019)] is extended to the description of atoms with spherically symmetric densities via…
A recent study of Mejia-Rodriguez and Trickey [Phys. Rev. A 96, 052512 (2017)] showed that the deorbitalization procedure (replacing the exact Kohn-Sham kinetic-energy density by an approximate orbital-free expression) applied to…
A quantum Monte Carlo method of determining Jastrow-Slater wave functions for which the energy is stationary with respect to variations in the single-particle orbitals is presented. A potential is determined by a least-squares fitting of…
Within exact electron density-functional theory, we investigate Kohn-Sham (KS) potentials, orbital energies, and non-interacting kinetic energies of the fractional ions of Li, C and F. We use quantum Monte Carlo densities as input, which…
In this paper we revisit the Levy-Perdew-Sahni equation. We establish that the relation implicitly contains the conservation of energy density at every point of the system. The separate contributions to the total energy density are…
The performance of time-independent, orbital optimized calculations of excited states is assessed with respect to charge transfer excitations in organic molecules in comparison to the linear-response time-dependent density functional theory…
It was recently shown that the exact factorization of the electron-nuclear wavefunction allows the construction of a Schr\"odinger equation for the electronic system, in which the potential contains exactly the effect of coupling to the…
In this work we propose two new, closely related, efficient basis sets for the electronic structure problem. The basis sets are based on the Muffin Tin Orbital (MTO) idea that the eigenstates of the Khon Sham (KS) Hamiltonian may we be…
We model the Hartree-exchange-correlation potential of Kohn-Sham density-functional theory adopting a novel strategy inspired by the strictly-correlated-electrons limit and relying on the exact decomposition of the potential based on the…
The ab-initio computational treatment of electrochemical systems requires an appropriate treatment of the solid/liquid interfaces. A fully quantum mechanical treatment of the interface is computationally demanding due to the large number of…
A conceptually appealing and computationally economical course-grained molecular-orbital (MO) theory for extended quasi-linear molecular heterostructures is presented. The formalism, which is based on a straightforward adaptation, by…
We have built a database of ab-initio total energies for elemental Boron in over 60 hypothetical crystal structures of varying coordination $Z$, such that every atom is equivalent. Fitting to each subset with a particular $Z$, we extract a…
Orbital-free density functional theory (OF-DFT) constitutes a computationally highly effective tool for modeling electronic structures of systems ranging from room-temperature materials to warm dense matter. Its accuracy critically depends…
We describe an efficient quantum embedding framework for realistic ab initio density matrix embedding (DMET) calculations in solids. We discuss in detail the choice of orbitals and mapping to a lattice, treatment of the virtual space and…
We continue the program of constructing, within the Effective-One-Body (EOB) approach, high-accuracy analytic waveforms describing the signal emitted by inspiralling and coalescing black hole binaries. Here, we compare a recently derived,…
Orbital Kondo effect is treated in a model, where additional to the conduction band there are localized orbitals close to the Fermi energy. If the hopping between the conduction band and the localized heavy orbitals depends on the…
In the past decade, natural orbital functional (NOF) approximations have emerged as prominent tools for characterizing electron correlation. Despite their effectiveness, these approaches, which rely on natural orbitals and their associated…
We present an exact single-electron picture that describes the correlated electron dynamics in strong laser fields. Our approach is based on the factorization of the electronic wavefunction as a product of a marginal and a conditional…
Due to its efficiency and reasonable accuracy, density functional theory is one of the most widely used electronic structure theories in condensed matter physics, materials physics, and quantum chemistry. The accuracy and efficiency of a…
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…