Related papers: Alchemical harmonic approximation based potential …
Atomistic modeling of solid-solid battery interfaces is essential for understanding electro-chemo-mechanical coupling, but the complex interfacial chemistry and heterogeneous environments pose major challenges for quantum-accurate,…
We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…
Employing a local formula for the electron-electron interaction energy, we derive a self-consistent approximation for the total energy of a general $N$-electron system. Our scheme works as a local variant of the Thomas-Fermi approximation…
We study the $D$-dimensional high-density correlation energy $\Ec$ of the singlet ground state of two electrons confined by a harmonic potential with Coulombic repulsion. We allow the harmonic potential to be anisotropic, and examine the…
Within the finite-field Kohn-Sham framework, static electric response properties of diatomic molecules are presented. The electronic energy, dipole moment ({\boldmath$\mu$}), static dipole polarizability ({\boldmath$\alpha$}) and…
This article continues the series of works by the authors on the approximation of the electronic terms of diatomic molecules by the Morse formula, which is the simplest anharmonic approximation of the real term U(r). Depending on the choice…
To further develop accurate and large-scale simulations of electrochemical interfaces, we propose a unified explicit electric potential framework to simultaneously predict atomic forces and electron density distributions. The framework…
The treatment of atomic anions with Kohn-Sham density functional theory (DFT) has long been controversial since the highest occupied molecular orbital (HOMO) energy, $E_{HOMO}$, is often calculated to be positive with most approximate…
Electronic open-shell ground-state properties of selected alkali-metal (AM) - alkaline-earth-metal (AEM) polar molecules are investigated. We determine potential energy curves of the 2{\Sigma}+ ground state at the coupled-cluster singles…
Potential energy surfaces of the hydrogen molecular ion H$_2^+$ in the Born-Oppenheimer approximation are computed by means of the Riccati-Pad\'e method (RPM). The convergence properties of the method are analyzed for different states. The…
The nonrelativistic energy together with relativistic and quantum electrodynamic corrections for all the molecular hydrogen isotopologues (D$_2$, T$_2$, HD, HT, DT) were evaluated without expansion in the electron-nucleus mass ratio. The…
Understanding electrochemical interfaces at a microscopic level is essential for elucidating important electrochemical processes in electrocatalysis, batteries and corrosion. While \textit{ab initio} simulations have provided valuable…
Hybrid density functional approximations (DFAs) offer compelling accuracy for ab initio electronic-structure simulations of molecules, nanosystems, and bulk materials, addressing some deficiencies of computationally cheaper, frequently used…
We propose a general approach to reducing basis set incompleteness error in electron correlation energy calculations. The correction is computed alongside the correlation energy in a single calculation by modifying the electron interaction…
We studied acetylhistidine (AcH), bare or microsolvated with a zinc cation by simulations in isolation. First, a global search for minima of the potential energy surface combining both, empirical and first-principles methods, is performed…
Constructing a self-consistent first-principles framework that accurately predicts the properties of electron transfer reactions through finite-temperature molecular dynamics simulations is a dream of theoretical electrochemists and…
We introduce a local machine-learning method for predicting the electron densities of periodic systems. The framework is based on a numerical, atom-centred auxiliary basis, which enables an accurate expansion of the all-electron density in…
We present an intuitive and general analytical approximation estimating the energy of covalent single and double bonds between participating atoms in terms of their respective nuclear charges with just three parameters, $[{E_\text{AB}…
Interatomic potentials approximate the potential energy of atoms as a function of their coordinates. Their main application is the effective simulation of many-atom systems. Here, we review empirical interatomic potentials designed to…
Accurate prediction of binding free energies is critical to streamlining the drug development and protein design process. With the advent of GPU acceleration, absolute alchemical methods, which simulate the removal of ligand electrostatics…