Related papers: Self-consistent potential correction for charged p…
The traditional ambiguity about the bulk electrostatic potentials in crystals is due to the conditional convergence of Coulomb series. The classical Ewald approach turns out to be the first one resolving this task as consistent with 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 Monte Carlo (VMC) can be used to train accurate machine learning interatomic potentials (MLIPs), enabling molecular dynamics (MD) simulations of complex materials on time scales and for system sizes previously unattainable. VMC…
We propose a novel numerical algorithm for computing the electronic structure related eigenvalue problem of incommensurate systems. Unlike the conventional practice that approximates the system by a large commensurate supercell, our…
Abelian quiver gauge theories provide nonsupersymmetric candidates for the conformality approach to physics beyond the standard model. Written as ${\cal N}=0$, $U(N)^n$ gauge theories, however, they have mixed $U(1)_p U(1)_q^2$ and $U(1)_p…
We present a theory for the equilibrium structure of polyelectrolyte solutions. The main element is a simple, new optimization scheme that allows theories such as the random phase approximation (RPA) to handle the harsh repulsive forces…
A minimal model for coherent transport through a donor/acceptor molecular junction is presented. The two donor and acceptor sites are described by single levels energetically separated by an intramolecular tunnel barrier. In the limit of…
We present a method for density-functional modeling of metallic overlayers grown on metallic supports. It offers a tool to study nanostructures and combines the power of self-consistent pseudopotential calculations with the simplicity of a…
A good understanding and determination of colloidal interactions is paramount to comprehend and model the thermodynamic and structural properties of colloidal suspensions. In concentrated aqueous suspensions of colloids with a titratable…
The self-screening error in electronic structure theory is the part of the self-interaction error that would remain within the $GW$ approximation if the exact dynamically screened Coulomb interaction, $W$, were used, causing each electron…
The modification of the Coulomb potential due to the enhancement of loop corrections in a superstrong magnetic field is studied numerically. We calculate the modified potential with high precision and obtain the pattern of equipotential…
Fully-nonlocal two-projector norm-conserving pseudopotentials are shown to be compatible with a systematic approach to the optimization of convergence with the size of the plane-wave basis. A new formulation of the optimization is…
For molecules and solids containing heavy elements, accurate electronic structure calculations require accounting not only for electronic correlations but also for relativistic effects. In molecules, relativity can lead to severe changes in…
Variational perturbation theory is used to determine the decay rates of metastable states across a cubic barrier of arbitrary height. For high barriers, a variational resummation procedure is applied to the complex energy eigenvalues…
Quadratic-response theory is shown to provide a conceptually simple but accurate approximation for the self-consistent one-electron potential of semiconductor nanostructures. Numerical examples are presented for GaAs/AlAs and InGaAs/InP…
In this work, we have used the exchange-only optimized effective potential in the self-consistent calculations of the density functional Kohn-Sham equations for simple metal clusters in stabilized jellium model with self-compression. The…
We simulate crystallisation of hard spheres with short-ranged attractive potentials, as a model self-assembling system. We show how measurements of correlation and response functions during assembly can be used to tune the interaction…
This work provides a self-consistent extension of the recently proposed density-based basis-set correction method for wave-function electronic-structure calculations [J. Chem. Phys. 149, 194301 (2018)]. In contrast to the previously used…
The superposition of atomic potentials (SAP) approach has recently been shown to be a simple and efficient way to initialize electronic structure calculations [S. Lehtola, J. Chem. Theory Comput. 15, 1593 (2019)]. Here, we study the…
We analyse the accuracy of the approximate WKB quantization for the case of general one-dimensional quartic potential. In particular, we are interested in the validity of semiclassically predicted energy eigenvalues when approaching the…