Related papers: Highly accurate HF dimer ab initio potential energ…
We introduce adaptive particle refinement for compressible smoothed particle hydrodynamics (SPH). SPH calculations have the natural advantage that resolution follows mass, but this is not always optimal. Our implementation allows the user…
An efficient numerical quadrature is proposed for the approximate calculation of the potential energy in the context of pseudo potential electronic structure calculations with Daubechies wavelet and scaling function basis sets. Our…
A new potential energy surface for the electronic ground state of the simplest triatomic anion H3- is determined for a large number of geometries. Its accuracy is improved at short and large distances compared to previous studies. The…
Recent measurements of diffractive vector-meson production with the general-purpose detectors H1 and ZEUS in electron-proton interactions with 300 GeV center-of-mass energy at the HERA accelerator complex have stimulated great interest in…
In this work, we report potential energy surfaces (PESs) of the sodium dimer calculated by variational (VMC) and lattice regularized diffusion Monte Carlo (LRDMC). The VMC calculation is accurate for determining the equilibrium distance and…
We develop a systematic field theoretic description for the roughness correction to the Casimir free energy of parallel plates. Roughness is modeled by specifying a generating functional for correlation functions of the height profile, the…
We present a model for Desorption Induce by (Multiple) Electronic Transitions (DIET/DIMET) based on potential energy surfaces calculated with the Delta Self-Consistent Field extension of Density Functional Theory. We calculate potential…
Point-contact (PC) investigations of the heavy-fermion (HF) superconductor PrOs4Sb12 in the temperature range between 1.5 and 4.2K and in a magnetic field up to 8T are presented. The main feature in PC spectra, the second derivative of the…
In this work we propose an analytical model that reproduces the core-bounds phase of gravitational waves (GW) of Rapidly Rotating (RR) from Core Collapse Supernovae (CCSNe), as a function of three parameters, the arrival time $\tau$, the…
An efficient and trajectory-free active learning method is proposed to automatically sample data points for constructing globally accurate reactive potential energy surfaces (PESs) using neural networks (NNs). Although NNs do not provide…
We show that a phase space electronic Hamiltonian $\hat{H}_{PS}(\mathbf{X},\mathbf{P})$, parameterized by both nuclear position $\mathbf{X}$ and momentum $\mathbf{P}$, can recover not just experimental vibrational circular dichroism (VCD)…
The lowest doublet electronic state for the lithium trimer (2A') is calculated for use in three-body scattering calculations using the valence electron FCI method with atomic cores represented using an effective core potential. It is shown…
In this work, we propose a decoupled support vector regression (SVR) approach for direct canonical polyadic decomposition (CPD) of a potential energy surface (PES) through a set of discrete training energy data. This approach, denoted by…
This paper describes a method to do ab initio molecular dynamics in electronically excited systems within the random phase approximation (RPA). Using a dynamical variational treatment of the RPA frequency, which corresponds to the…
Accurate potential energy surface (PES) descriptions are essential for atomistic simulations of materials. Universal machine learning interatomic potentials (UMLIPs)$^{1-3}$ offer a computationally efficient alternative to density…
A direct orbital optimization method is presented for density functional calculations of excited electronic states using either a real space grid or a plane wave basis set. The method is variational, provides atomic forces in the excited…
Broadly speaking, the calculation of core spectra such as electron energy loss spectra (EELS) at the level of density functional theory (DFT) usually relies one of two approaches: conceptually more complex but computationally efficient…
An innovative approach: MSS - the Method of Spectra Superposition for high energy-resolution (Delta-E) studies on any accelerator of nuclear reactions at fixed targets by magnetic spectrometers, has been invented. For thin targets MSS…
Positronium is an ideal system for the research of the quantum electrodynamics (QED) in bound state. The hyperfine splitting (HFS) of positronium, $\Delta_{\mathrm{HFS}}$, gives a good test of the bound state calculations and probes new…
The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density…