Related papers: Developing correlation-consistent numeric atom-cen…
The implementation of the orbital minimization method (OMM) for solving the self-consistent Kohn-Sham (KS) problem for electronic structure calculations in a basis of non-orthogonal numerical atomic orbitals of finite-range is reported. We…
Atomic Compton profiles (CPs) are a very important property which provide us information about the momentum distribution of atomic electrons. Therefore, for CPs of heavy atoms, relativistic effects are expected to be important, warranting a…
In order for methods combining ab initio density-functional theory and many-body techniques to become routinely used, a flexible, fast, and easy-to-use implementation is crucial. We present an implementation of a general charge…
Variational quantum algorithms on bosonic quantum processors are an emerging paradigm for quantum chemistry calculations, exploiting the natural alignment between molecular structure and harmonic oscillator-based hardware. We introduce the…
The negatively charged nitrogen-vacancy (NV) center in diamond has emerged as a leading qubit platform for quantum technology applications. One of the key challenges for NV-based quantum applications is building an accurate model to predict…
The optimized-effective-potential (OEP) method is a special technique to construct local Kohn-Sham potentials from general orbital-dependent energy functionals. In a recent publication [M. Betzinger, C. Friedrich, S. Bl\"ugel, A. G\"orling,…
Basis set convergence of correlation effects on molecular atomization energies beyond the CCSD (coupled cluster with singles and doubles) approximation has been studied near the one-particle basis set limit. Quasiperturbative connected…
Nitrogen vacancy (NV) centers in diamond are widely deployed as local magnetic sensors, using coherent, single qubit control to measure both time-averaged fields and noise with nanoscale spatial resolution. Moving beyond single qubits to…
We benchmark ionisation and excitation energies of transition-metal atoms Sc-Zn with a transcorrelated Hamiltonian combined with pseudopotentials. The similarity transformed Hamiltonian provides compact TC wave functions in affordable…
Understanding the applicability and limitations of electronic-structure methods needs careful and efficient comparison with accurate reference data. Knowledge of the quality and errors of electronic-structure calculations is crucial to…
The recent light-ion collision programme at RHIC and the LHC provides a unique opportunity to investigate the onset of quark-gluon plasma formation and parton energy loss in small systems. A quantitative interpretation of emerging jet…
We introduce nested gausslet (NG) bases, an improvement on previous gausslet bases which can treat systems containing atoms with much larger atomic number. We also introduce pure Gaussian distorted gausslet bases, which allow the…
Out-of-Time Ordered Correlators (OTOCs) are widely used to investigate information scrambling in quantum systems. However, directly computing OTOCs with classical computers is an expensive procedure. This is due to the need to classically…
We extend to strongly correlated molecular systems the recently introduced basis-set incompleteness correction based on density-functional theory (DFT) [E. Giner et al., J. Chem. Phys. 149, 194301 (2018)]. This basis-set correction relies…
Comparing with a wide range of covariant energy density functional models based on the finite-range meson-exchange representation, the relativistic mean-field models with the zero-range contact interaction, namely the relativistic…
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…
Total electronic correlation correction to the binding energies of the isoelectronic series of Beryllium, Neon, Magnesium and Argon, are calculated in the framework of relativistic multiconfiguration Dirac-Fock method. Convergence of the…
After initial proof-of-principle demonstrations, optically pumped nitrogen-vacancy (NV) centres in diamond have been proposed as a non-invasive platform to achieve hyperpolarisation of nuclear spins in molecular samples over macroscopic…
Accurate approximation of the exchange-correlation (XC) energy in density functional theory (DFT) calculations is essential for reliably modelling electronic systems. Many such approximations are developed from models of the XC hole;…
The ADAPT-VQE approach is used to solve the neutron-proton pairing problem in atomic nuclei. This variational approach is considered today as one of the most powerful methods to iteratively find the ground state of a many-body problem,…