相关论文: Curvilinear coordinates for full-core atoms

We describe a method for constructing $n$-orthogonal coordinate systems in constant curvature spaces. The construction proposed is a modification of Krichever's method for producing orthogonal curvilinear coordinate systems in the…

We investigate the construction and usage of mimetic operators in curvilinear staggered grids. Specifically, we extend the Corbino-Castillo operators so they can be utilized to solve problems in non-trivial geometries. We prove that the…

Previously proposed quantum algorithms for solving linear systems of equations cannot be implemented in the near term due to the required circuit depth. Here, we propose a hybrid quantum-classical algorithm, called Variational Quantum…

Space-time multivectors in Clifford algebra (space-time algebra) and their application to nonlinear electrodynamics are considered. Functional product and infinitesimal operators for translation and rotation groups are introduced, where…

Valence-bond-based wavefunctions, such as the spin-coupled generalized valence bond (SCGVB) ansatz, provide compact and chemically interpretable descriptions of strong correlation. However, their non-orthogonal determinant structure poses a…

Curvilinear kinetic energy models are developed for variational nuclear motion computations including the inter- and the low-frequency intra-molecular degrees of freedom of the formic acid dimer. The coupling of the inter- and…

Any architecture for practical quantum computing must be scalable. An attractive approach is to create multiple cores, computing regions of fixed size that are well-spaced but interlinked with communication channels. This exploded…

Amorphous materials are coming within reach of realistic computer simulations, but new approaches are needed to fully understand their intricate atomic structures. Here, we show how machine-learning (ML)-based techniques can give new,…

Rotationally invariant combinations of the Brillouin zone-center Bloch functions are used as basis function to express in cylindrical coordinates the valence-band and Kane envelope-function Hamiltonians for wurtzite and zinc-blende…

In the framework of a simple physical model, we demonstrate the existence of a system of discrete short-lifetime quantum levels for electrons in the potential well of the self-consistent field of charged fullerenes and onion-like…

Several methodologies are developed for large-scale atomistic simulations with fully quantum mechanical description of electron systems. The important methodological concepts are (i) generalized Wannier state, (ii) Krylov subspace and (iii)…

We present a practical and accurate density functional for the exchange-correlation energy of electrons in two dimensions. The exchange part is based on a recent two-dimensional generalized-gradient approximation derived by considering the…

Exploratory variational pseudopotential density functional calculations are performed for the electronic properties of many-electron systems in the 3D cartesian coordinate grid (CCG). The atom-centered localized gaussian basis set,…

Quantum devices may overcome limitations of classical computers in studies of nuclear structure functions and parton Wigner distributions of protons and nuclei. In this talk, we discuss a worldline approach to compute nuclear structure…

The variational procedure to construct compact and accurate wave functions for three-electron atoms and ions is developed. The procedure is based on the use of six-dimensional gaussoids written in the relative four-body coordinates $r_{12},…

The exactly solvable model of quasi-conical quantum dot, having a form of spherical sector is proposed. Due to the specific symmetry of the problem the separation of variables in spherical coordinates is possible in the one-electron…

For many-body methods such as MCSCF and CASSCF, in which the number of one-electron orbitals are optimized and independent of basis set used, there are no problems with using plane-wave basis sets. However, for methods currently used in…

We computed the Compton profile of solid and liquid lithium using quantum Monte Carlo (QMC) and compared with recent experimental measurements obtaining good agreement. Importantly, we find it crucial to account for proper core-valence…

Caloric curves have traditionally been derived within the microcanonical ensemble via dS/dE=1/T or within the canonical ensemble via E=T^2*d(ln Z)/dT. In the thermodynamical limit, i.e., for large systems, both caloric curves give the same…

A new approach for describing the effective electronic states of "atoms in compounds" to study the properties of molecules and condensed matter which are circumscribed by the operators heavily concentrated in atomic cores is proposed. Among…