Related papers: A Multi-Center Quadrature Scheme for the Molecular…
The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules.…
Considering recent advancements and successes in the development of efficient quantum algorithms for electronic structure calculations --- alongside impressive results using machine learning techniques for computation --- hybridizing…
In this paper, we introduce a new scheme for the efficient numerical treatment of the electronic Schr\"odinger equation for molecules. It is based on the combination of a many-body expansion, which corresponds to the so-called bond order…
We present an efficient implementation of ab initio many-body quantum embedding and local correlation methods for infinite periodic systems through translational symmetry adapted interpolative separable density fitting, an approach which…
Quantum algorithms designed for realistic quantum many-body systems, such as chemistry and materials, usually require a large number of measurements of the Hamiltonian. Exploiting different ideas, such as {importance sampling,} observable…
Quantum phase estimation (QPE) is the key subroutine of several quantum computing algorithms as well as a central ingredient in quantum computational chemistry and quantum simulation. While QPE strategies have focused on the estimation of a…
We present theoretical tools for predicting and reducing the effects of atomic interactions in Bose-Einstein condensate (BEC) interferometry experiments. To address mean-field shifts during free propagation, we derive a robust scaling…
A method for calculating the electronic levels in the compact superheavy nuclear quasi-molecules, based on solving the two-center Dirac equation using the multipole expansion of two-center potential, is developed. For the internuclear…
Various properties of the general two-center two-electron integral over the explicitly correlated exponential function are analyzed for the potential use in high precision calculations for diatomic molecules. A compact one dimensional…
The quasi-neutral hybrid model with kinetic ions and fluid electrons is a promising approach for bridging the inherent multi-scale nature of many problems in space and laboratory plasmas. Here, a novel, implicit, particle-in-cell based…
The aim of this paper is to analyze from a mathematical perspective some existing schemes to partition a molecular density into several atomic contributions, with a specific focus on Iterative Stockholder Atom (ISA) methods. We provide a…
A revised version of the quaternion approach for numerical integration of the equations of motion for rigid polyatomic molecules is proposed. The modified approach is based on a formulation of the quaternion dynamics with constraints. This…
Boundary element methods (BEM) are used for forward computation of bioelectromagnetic fields in multi-compartment volume conductor models. Most BEM approaches assume that each compartment is in contact with at most one external compartment.…
In this chapter we focus first on the theoretical methods and relevant computational approaches to calculate the electronic structure of atoms, molecules, and clusters containing heavy elements for which relativistic effects become…
Spatial numerical integration is essential for finite element analysis. Currently, numerical integration schemes, mostly based on Gauss quadrature, are widely used. Herein, we present an alternative semi-analytical approach for mass matrix…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
The hyperfine splitting of the ground state of selected B-like ions within the range of nuclear charge numbers $Z=49-83$ is investigated in detail. The rigorous QED approach together with the large-scale configuration-interaction…
Calculation of the centre of mass of a group of particles in a periodically-repeating cell is an important aspect of chemical and physical simulation. One popular approach calculates the centre of mass via the projection of the individual…
This paper presents a re-formulation of the boundary integral method (BIM) for the Debye-Huckel model of molecular and colloidal electrostatics that removes the mathematical singularities that have been accepted as an intrinsic part of the…
Bose-Einstein condensates have been the subject of intense research in recent years due to their potential applications in quantum computing and many other areas. However, measuring the shape and size of out-of-equilibrium Bose-Einstein…