Related papers: Alchemical harmonic approximation based potential …
Attaining a reliable complete basis set (CBS) limit remains a significant challenge in ab initio correlated electronic-structure calculations. Building on our previous work for atoms and diatomic molecules, we present a finite-element (FE)…
In this article we address the general approach for calculating dynamical dipole polarizabilities of small quantum systems, based on a sum-over-states formula involving in principle the entire energy spectrum of the system. We complement…
Novel equations for the electric dipole polarizability $\alpha_{_{E1}}$ of low-lying excited states in atomic nuclei -- and the related $(-2)$ moment of the total photo-absorption cross section, $\sigma_{_{-2}}$ -- are inferred in terms of…
We show that the Gaussian Approximation Potential machine learning framework can describe complex magnetic potential energy surfaces, taking ferromagnetic iron as a paradigmatic challenging case. The training database includes total…
Accuracy of molecular dynamics simulations depends crucially on the interatomic potential used to generate forces. The gold standard would be first-principles quantum mechanics (QM) calculations, but these become prohibitively expensive at…
Energy loss of energetic ions in solid is crucial in many field, and accurate prediction of the ion stopping power is a long-time goal. Though great efforts have been made, it is still very difficult to find a universal prediction model to…
We extend the capabilities of correlation energy functionals based on the adiabatic-connection fluctuation-dissipation theorem by implementing the analytical atomic forces within the random phase approximation (RPA), in the context of plane…
We recently introduced the Alchemical Integral Transform (AIT) enabling the prediction of energy differences, and guessed an Ansatz to parametrize space $\pmb{r}$ in some alchemical change $\lambda$. Here, we present a rigorous derivation…
In the last decades, dynamical mean-field theory (DMFT) and its diagrammatic extensions have been successfully applied to describe local and nonlocal correlation effects in correlated electron systems. Unfortunately, except for the exact…
In this work we consider a numerically solvable model of a two-electron diatomic molecule to study a recently proposed approximation based on the density-functional theory of so-called strictly correlated electrons (SCE). We map out the…
The "catastrophe" in solving the Dirac equation for an electron in the field of a point electric charge, which emerges for the charge numbers Z > 137, is removed in this work by effective accounting of finite dimensions of nuclei. For this…
We compute the expectations of the squares of the electric and magnetic fields in the vacuum region outside a half-space filled with a uniform non-dispersive dielectric. This gives predictions for the Casimir-Polder force on an atom in the…
It was recently shown that the exact potential driving the electron's dynamics in enhanced ionization of H$_2^+$ can have large contributions arising from dynamical electron-nuclear correlation, going beyond what any electrostatics-based…
Exact ground-state properties are presented by combining the diagonalization in the Fock space (and taking all hopping integrals and all two-site interactions) with the ab initio optimization of the Wannier functions. Electrons are…
Analytical solutions of the Bohr Hamiltonian are obtained in the $\gamma$-unstable case, as well as in an exactly separable rotational case with $\gamma\approx 0$, called the exactly separable Morse (ES-M) solution. Closed expressions for…
We present an efficient implementation of the second- and third-order single-reference algebraic diagrammatic construction theory for electron attachment (EA) and ionization (IP) energies and spectra (EA/IP-ADC(n), n = 2, 3). Our new…
Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…
We present a new scheme to extract numerically ``optimal'' interatomic potentials from large amounts of data produced by first-principles calculations. The method is based on fitting the potential to ab initio atomic forces of many atomic…
We present a comprehensive a priori error analysis of a practical energy based atomistic/continuum coupling method (Shapeev, arXiv:1010.0512) in two dimensions, for finite-range pair-potential interactions, in the presence of vacancy…
Reliable first-principles calculations of electrochemical processes require accurate prediction of the interfacial capacitance, a challenge for current computationally-efficient continuum solvation methodologies. We develop a model for the…