Related papers: A highly accurate {\it ab initio} potential energy…
This work concerns \emph{ab initio} calculations of the complete potential energy curve and spectroscopic constants for the ground state $X^1\Sigma_g^+$ of the beryllium dimer, Be$_2$. High accuracy and reliability of the results is one of…
A multilevel approach to sample the potential energy surface in a path integral formalism is proposed. The purpose is to reduce the required number of ab initio evaluations of energy and forces in ab initio path integral molecular dynamics…
Mixed-dimensional heterostructures composed of two-dimensional (2D) and three-dimensional (3D) materials are undisputed next-generation materials for engineered devices due to their changeable properties. The present work computationally…
The lowest electronic excitations of benzene and a set of donor-acceptor molecular complexes are calculated for the gas phase and on the Al(111) surface using the many-body Bethe-Salpeter equation (BSE). The energy of the charge-transfer…
The Poisson-Boltzmann equation is a widely used model to study the electrostatics in molecular solvation. Its numerical solution using a boundary integral formulation requires a mesh on the molecular surface only, yielding accurate…
Machine-learning-based interatomic potential energy surface (PES) models are revolutionizing the field of molecular modeling. However, although much faster than electronic structure schemes, these models suffer from costly computations via…
In this work we show the advantages of using the Coulomb-hole plus screened-exchange (COHSEX) approach in the calculation of potential energy surfaces. In particular, we demonstrate that, unlike perturbative $GW$ and partial self-consistent…
An explicit and computable error estimator for the $hp$ version of the virtual element method (VEM), together with lower and upper bounds with respect to the exact energy error, is presented. Such error estimator is employed to provide $hp$…
The relative energies of different phases or polymorphs of molecular solids can be small, less than a kiloJoule/mol. Reliable description of such energy differences requires high quality treatment of electron correlations, typically beyond…
We present a combination of the recently developed double incremental expansion of potential energy surfaces with the well-established adaptive density-guided approach to grid construction. This unique methodology is based on the use of an…
Surface energies for different GaAs surface orientations have been calculated as a function of the chemical potential. We use an energy density formalism within the first-principles pseudopotential density-functional approach. The…
Jet reconstruction is critical for the precision measurement of Higgs boson properties and the electroweak observables at the CEPC. We analyze the jet energy and angular responses of benchmark 2- and 4-jet processes with fully simulated…
Surface enhanced Raman scattering (SERS) in nanoscale hotspots has been placed great hopes upon for identification of minimum chemical traces and in-situ investigation of single molecule structures and dynamics. However, previous work…
State-selected total cross sections and thermal rate coefficients are computed for the HD + $ortho$-/$para$-H$_2$ rotational energy transfer collision at low temperatures: 2 K $\lesssim$ T $\lesssim$ 300 K. A modified H$_2$-H$_2$ potential…
A central problem of materials science is to determine whether a hypothetical material is stable without being synthesized, which is mathematically equivalent to a global optimization problem on a highly non-linear and multi-modal potential…
A robust potential wherein is embedded the crucial core polarization interaction is used in the Regge Pole methodology to calculate low energy electron elastic scattering total cross section (TCS) for the C60 fullerene in the electron…
Two state-of-the-art computational approaches: quantum Monte Carlo (QMC), based on accurate total energies, and GW with exciton effects (GW-BSE), based on perturbation theory are employed to calculate ionization potentials, electron…
Accurate intermolecular potential-energy surfaces (IPESs) for the ground and first excited states of the Sr-H$_2$ and Yb-H$_2$ complexes were calculated. After an extensive methodological study, the CCSD(T) method with the…
We present a novel method, which we call dual minima hopping method (DMHM), that allows us to find the global minimum of the potential energy surface (PES) within density functional theory for systems where a fast but less accurate…
Pulsars emit beams of radiation that reveal the extreme physics of neutron star magnetospheres. Yet, their understanding remains incomplete. Recent global Particle-in-Cell (PIC) simulations have raised several questions that led us to…