Related papers: Norm-conserving pseudopotentials with chemical acc…
Recently published Density Functional Theory results from Whaley-Baldwin et. al. [New J. Phys. 22 023020, Feb 2020] using the PBE functional suggest that elemental sulfur does not adopt the simple-cubic (SC) $Pm\bar{3}m$ phase at high…
We give a detailed analysis of the origin of spurious divergences and finite steps that have been recently identified in particle-number restoration calculations within the nuclear energy density functional framework. We isolate two…
We show that the energy of a perturbed system can be fully recovered from the unperturbed system's electron density. We derive an alchemical integral transform by parametrizing space in terms of transmutations, the chain rule and…
A method is presented to evaluate the particle-phonon coupling (PC) corrections to the single-particle energies (SPEs) in semi-magic nuclei. In such nuclei always there is a collective low-lying $2^+$ phonon, and a strong mixture of…
Astrophysical models studying the origin of the p-nuclei require knowledge of the reaction rates of photodisintegrations and capture reactions. Since experimental data at astrophysically relevant energies are limited, reaction rate…
We study the performance of our previously proposed Projective Quantum Eigensolver (PQE) on IBM's quantum hardware in conjunction with error mitigation techniques. For a single qubit model of H$_2$, we find that we are able to obtain…
Multiresolution analysis of electronic structure affords the opportunity to capture the full physics of atomic cores in a systematically improvable manner. Applying new techniques, we demonstrate for the first time that multiresolution…
We calculate groundstate total energies and single-particle excitation energies of seven pi conjugated molecules described with the semi-empirical Pariser-Parr-Pople (PPP) model using self-consistent many-body perturbation theory at the GW…
We provide an integration of the universal, perturbative explicitly correlated [2]$_\text{R12}$-correction in the context of the Variational Quantum Eigensolver (VQE). This approach is able to increase the accuracy of the underlying…
Error estimates of finite element methods for reaction-diffusion problems are often realised in the related energy norm. In the singularly perturbed case, however, this norm is not adequate. A different scaling of the $H^m$ seminorm for…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
The bulk properties (lattice constants, bulk moduli, and cohesive energies) of alkali, alkaline-earth, and transition metals are studied within the framework of the recently developed meta-GGA (meta-Generalized Gradient Approximation)…
Analytic approximations to the ground-state energy of closed-shell quantum dots (number of electrons from 2 to 210) are presented in the form of two-point Pade approximants. These Pade approximants are constructed from the small- and…
We present a simple linear model to estimate the basis set incompleteness errors (BSIE) of (vertex-corrected) $GW$ QP energies based on the kinetic energy of the corresponding orbital only. We parametrise the model for $G_0W_0$,…
We use fully self-consistent GW calculations on diamond and silicon carbide to reparametrize the Heyd-Scuseria-Ernzerhof exact exchange density functional for use in band structure calculations of semiconductors and insulators. We show that…
The excitation energies and ionization potentials of the atoms in the first transition series are notoriously difficult to compute accurately. Errors in calculated excitation energies can range from 1--4 eV at the Hartree-Fock level, and…
The parameters of many-body potentials for Co, Nb and Zr metals, based on the embedded-atom method, have been systematically derived. The analytical potential scheme allows us to reproduce correctly the cohesive energies and structural…
By assuming the existence of a pseudopotential smooth enough to do Hartree-Fock variations and good enough to describe nuclear structure, we construct mass formulae that rely on general scaling arguments and on a schematic reading of shell…
The pseudospectral method is a powerful tool for finding highly precise solutions of Schr\"{o}dinger's equation for few-electron problems. We extend the method's scope to wave functions with non-zero angular momentum and test it on several…
Using supersymmetry techniques analytical expressions for the average of the fidelity amplitude f_epsilon(tau)=< psi(0)| exp(2 pi i H_epsilon tau) exp(-2 pi i H_0 tau)| psi(0) > are obtained, where H_epsilon=H_0+(sqrt{epsilon}/(2 pi) )*V,…