Related papers: Optimal finite-range atomic basis sets for liquid …
In previous research, we tested the wave function format of a linear combination of several antisymmetrized geminal power states. A numerical problem in the geminal matrices was noted, which made the total energies of electronic systems…
We present a new methodology to analyze complicated multi-physics simulations by introducing a fictitious parameter. Using the method, we study quantum mechanical aspects of an organic molecule in water. The simulation is variationally…
The most common method for calculating accurate numerical solutions for complicated linear differential equations - for example, finding eigenvalues and eigenfunctions of the Schrodinger equation for many-electron atoms - is the variational…
We present a detailed comparison between ONETEP, our linear-scaling density functional method, and the conventional pseudopotential plane wave approach in order to demonstrate its high accuracy. Further comparison with all-electron…
The finite basis optimized effective potential (OEP) method within density functional theory is examined as an ill-posed problem. It is shown that the generation of nonphysical potentials is a controllable manifestation of the use of…
Matterwaves made up of ultra-cold quantum-degenerate atoms have enabled the creation of tools having unprecedented sensitivity and precision in measuring gravity, rotation or magnetic fields. Applications range from gravitational wave…
We introduce a scheme based on machine learning and deep neural networks to model the environmental dependence of the electronic polarizability in insulating materials. Application to liquid water shows that training the network with a…
Parameterized orbitals expressed in Slater-type basis obtained within the optimized effective potential framework as well as the parameterization of the potential are reported for the ground state of the atoms He through Xe. The total,…
We consider the problem of estimating the distance, or range, between two locations by measuring the phase of a sinusoidal signal transmitted between the locations. This method is only capable of unambiguously measuring range within an…
Transition intensities for small molecules such as water and CO$_2$ can now be computed with such high accuracy that they are being used to systematically replace measurements in standard databases. These calculations use high accuracy ab…
Accurately simulating the properties of liquid water remains a central challenge in molecular simulations. In this work, we use machine learning potentials to investigate how the convergence settings of electronic structure calculations…
The development of a set of high-order accurate finite-volume formulations for evaluation of the pressure gradient force in layered ocean models is described. A pair of new schemes are presented, both based on an integration of the contact…
We present a finite-temperature extension of density matrix embedding theory (FT-DMET) for realistic crystalline systems. We describe a practical framework for constructing extended bath orbitals, solving the embedding problem, and…
For the reliable analysis and modelling of astrophysical, laser-produced and fusion plasmas, atomic data are required for a number of parameters, including energy levels, radiative rates and electron impact excitation rates. Such data are…
In this paper we develop and implement anisotropic radial basis function methods for simulating the dynamics of ice sheets and glaciers. We test the methods on two problems: the well-known benchmark ISMIP-HOM B that corresponds to a glacier…
Many-body perturbation theory within the G$_0$W$_0$ approximation is used to determine molecular orbital level alignment at a liquid water/Pt(111) interface generated through $ab~ initio$ molecular dynamics. Molecular orbital energy levels…
In this note, we construct an algorithm that, on input of a description of a structurally stable planar dynamical flow $f$ defined on the closed unit disk, outputs the exact number of the (hyperbolic) equilibrium points and their locations…
The purpose of this paper is the numerical analysis of a first order fractional-step time-scheme, using decomposition of theviscosity, and "inf-sup" stable finite element space-approximations for the Primitive Equations of the Ocean. The…
Numerical simulations based on radial basis functions have been developed for systems with complex geometries and have been successfully applied across various fields, including seismology, coastal hydrodynamics, and biology. However,…
The modeling of electric machines and power transformers typically involves systems of nonlinear magnetostatics or -quasistatics, and their efficient and accurate simulation is required for the reliable design, control, and optimization of…