Related papers: Microhartree Precision in Density-Functional-Theor…
Pair atomic density fitting (PADF) is a promising strategy to reduce the scaling with system size of quantum chemical methods for the calculation of the correlation energy like the direct random phase approximation (RPA) or second-order…
Range-separated methods combining a short-range density functional with long-range random phase approximations RPAs with or without exchange response kernel are tested on rare-gas dimers and the S22 benchmark set of weakly interacting…
The $GW$ method for calculating quasi-particle energies of solids commonly begin from a DFT Hamiltonian and Kohn-Sham orbitals in a plane wave basis. Screening of the coulomb interaction is implemented using the inverse dielectric function…
While ab initio many-body techniques have been able to successfully describe the properties of light and intermediate mass nuclei based on chiral effective field theory interactions, neutron-rich nuclei still remain out of reach for these…
We present an implementation of the density-functional theory DFT$+U$$+V$ formalism within the all-electron full-potential linearized augmented-plane-wave (FLAPW) method as implemented in the FLEUR code. The DFT$+U$$+V$ formalism extends…
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…
Machine learning interatomic potentials (MLIPs) based on a large dataset obtained by density functional theory (DFT) calculation have been developed recently. This study gives both conceptual and practical bases for the high accuracy of…
The need for accurate calculations on atoms and diatomic molecules is motivated by the opportunities and challenges of such studies. The most commonly-used approach for all-electron electronic structure calculations in general - the linear…
Density functional theory has been an essential analysis tool for both theoretical and experimental chemists since accurate hybrid functionals were developed. Here we propose a local hybrid method derived from the optimized effective…
We examine the influence of the relativistic effects within the linear augmented plane wave method (LAPW) for solids and propose a few alternative ways to accurately take them into account: (1) we introduce new radial dependencies for LAPW…
Machine-learning models can be trained to predict the converged electron charge density of a density functional theory (DFT) calculation. In general, the value of the density at a given point in space is invariant under global translations…
For Hill's equation on [0,infinity) we prove new characterizations of the spectral function rho(lambda) and the spectral density function f(lambda) based on analysis involving a companion system of first order differential equations in…
A general procedure for the optimization of atomic density-fitting basis functions is designed with the balance between accuracy and numerical stability in mind. Given one-electron wavefunctions and energies, weights are assigned to the…
We performed density functional calculations to estimate the formation energies of intermetallic alloys. We used two semilocal approximations, the generalized gradient approximation (GGA) by Perdew-Burke-Ernzerhof (PBE) and the strongly…
Density functional theory is a preferred microscopic method for calculation of nuclear properties over the whole nuclear chart. Besides ground-state properties, which are calculated by Hartree-Fock theory, nuclear excitations can be…
This thesis dissertation presents a prospect for a measurement of the charge asymmetry of the W boson mass (MW+ - MW-) at the LHC within the ATLAS experiment. This measurement is of primordial importance for the LHC experimental program,…
Density functional calculations on atoms are often used for determining accurate initial guesses as well as generating various types of pseudopotential approximations and efficient atomic-orbital basis sets for polyatomic calculations. To…
A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered…
We present a detailed comparison between ONETEP, our linear-scaling density functional method, and the conventional pseudopotential plane wave approach in order to demonstrate its high accuracy. Further comparison with all-electron…
The density matrix renormalization group (DMRG) is a powerful numerical technique to solve strongly correlated quantum systems: it deals well with systems which are not dominated by a single configuration (unlike Coupled Cluster) and it…