Related papers: Curvilinear coordinates for full-core atoms
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…
High precision atomic data is indispensable for experiments involving studies of fundamental interactions, astrophysics, atomic clocks, plasma science, and others. We develop new parallel atomic structure codes and explore the difficulties…
As basic elements of the quantum computer - quantum bits (qubits) we offer semiconductor quantum dots containing one electron each and consisting each of two tunnel-connected parts. The numerical solution of a Schroedinger equation with the…
We show that restricting the states of a charged particle to the lowest Landau level introduces noncommutativity between general curvilinear coordinate operators. The cartesian, circular cylindrical and spherical polar coordinates are three…
The use of vectorial parameterization to create geometrical representations in computational models has a large number of applications. One particular application is the calculation of the 3D rotational motion of rigid bodies, that could be…
The paper studies various properties of the V-line transform (VLT) in the plane and conical Radon transform (CRT) in $\mathbb{R}^n$. VLT maps a function to a family of its integrals along trajectories made of two rays emanating from a…
We introduce machine learning models of quantum mechanical observables of atoms in molecules. Instant out-of-sample predictions for proton and carbon nuclear chemical shifts, atomic core level excitations, and forces on atoms reach…
Modern particle physics is increasingly becoming a precision science that relies on advanced theoretical predictions for the analysis and interpretation of experimental results. The planned physics program at the LHC and future colliders…
Closed orbit theory is generalized to the semiclassical calculation of cross-correlated recurrence functions for atoms in external fields. The cross-correlation functions are inverted by a high resolution spectral analyzer to obtain the…
We present high-accuracy correlated calculations of small Si$_x$H$_y$ molecular systems both in the ground and excited states. We employ quantum Monte Carlo (QMC) together with a variety of many-body wave function approaches based on basis…
While the treatment of chemically relevant systems containing hundreds or even thousands of electrons remains beyond the reach of quantum devices, the development of quantum-classical hybrid algorithms to resolve electronic correlation…
Deep learning techniques have opened a new venue for electronic structure theory in recent years. In contrast to traditional methods, deep neural networks provide much more expressive and flexible wave function ansatz, resulting in better…
First-quantized, real-space formulations of quantum chemistry on quantum computers are appealing: qubit count scales logarithmically with spatial resolution, and Coulomb operators achieve quadratic instead of quartic computational scaling…
We describe a solid state implementation of a quantum computer using ballistic single electrons as flying qubits in 1D nanowires. We show how to implement all the steps required for universal quantum computation: preparation of the initial…
There is presently a great interest in studying static and dynamic properties of highly charged ions that can be produced in large particle accelerators, like that at GSI in Darmstadt. To perform corresponding theoretical calculations with…
A complete discrete set of spherical single-particle wave functions for studies of weakly-bound many-body systems is proposed. The new basis is obtained by means of a local-scale point transformation of the spherical harmonic oscillator…
We investigate the possibility of using a transcorrelated Hamiltonian to describe electron correlation. Amethod to obtain transcorrelatedwavefunctionswas developed based on the mathematical framework of the bi-variational principle. This…
We present a concise but complete conceptual treatment of quantum computing implemented with Cavity Quantum Electrodynamics (CQED. The paper is intended as a brief overview for professionals who are coming over to the field from other areas…
There is a growing interest in cylindrical structures of hard and soft particles. A promising new method to assemble such structures has recently been introduced by Lee et al. [T. Lee, K. Gizynski, and B. Grzybowski, Adv. Mater. 29, 1704274…
New techniques in core-electron spectroscopy are necessary to resolve the structures of oxides of $f$-elements and other strongly correlated materials that are present only as powders and not as single crystals. Thus, accurate quantum…