Related papers: Application of symbolic programming for atomic man…
In many-particle problems involving interacting fermions or bosons, the most natural language for expressing the Hamiltonian, the observables, and the basis states is the language of the second-quantization operators. It thus appears…
An early-stage version of simulation package is developed for electronic structure calculation and dynamics of atom process in large-scale systems, particularly, nm-scale or 10nm-scale systems. We adopted the Extensible Markup Language…
By putting together an abstract view on quantum mechanics and a quantum-optics picture of the interactions of an atom with light, we develop a corresponding set of C++ classes that set up the numerical analysis of an atom with an arbitrary…
We present a software package DiracQ, for use in quantum many-body Physics. It is designed for helping with typical algebraic manipulations that arise in quantum Condensed Matter Physics and Nuclear Physics problems, and also in some…
We have developed a symbolic algebra approach to automatically produce, verify, and optimize computer code for the Fast Multipole Method (FMM) operators. This approach allows for flexibility in choosing a basis set and kernel, and can…
Existing computer algebra packages do not fully support quantum mechanics calculations in Dirac's notation. I present the foundation for building such support: a mathematical system for the symbolic manipulation of expressions used in the…
The qft++ package is a library of C++ classes that facilitate numerical (not algebraic) quantum field theory calculations. Mathematical objects such as matrices, tensors, Dirac spinors, polarization and orbital angular momentum tensors,…
In this paper a library for spin--angular integration in LS-coupling for many-electron atoms is presented. The software is an implementation of a methodology based on the second quantization in coupled tensorial form, the angular momentum…
This work describes extensions to existing level-set algorithms developed for application within the field of Atom Probe Tomography (APT). We present a new simulation tool for the simulation of 3D tomographic volumes, using advanced level…
We survey some general-purpose symbolic software packages that implement algorithms from enumerative and analytic combinatorics. Software for the following areas is covered: basic combinatorial objects, symbolic combinatorics, P\'olya…
The article presents and documents the Mathematica package SymBuild. This package implements the computation and manipulation of integrable symbols appearing in various calculations in high-energy scattering amplitudes. By using Gr\"obner…
A general method is described for finding algebraic expressions for matrix elements of any one- and two-particle operator for an arbitrary number of subshells in an atomic configuration, requiring neither coefficients of fractional…
We present the AMBiT software package for general atomic structure calculations. This software implements particle-hole configuration interaction with many-body perturbation theory (CI+MBPT) for fully relativistic calculations of atomic…
The atomic third-order open-shell many-body perturbation theory is developed. Special attention is paid to the generation and algebraic analysis of terms of the wave operator and the effective Hamiltonian as well. Making use of…
This library (collection of subroutines) is presented for calculating standard quantities in the decomposition of many-electron matrix elements in atomic structure theory. These quantities include the coefficients of fractional parentage,…
We describe quantum-octave package of functions useful for simulations of quantum algorithms and protocols. Presented package allows to perform simulations with mixed states. We present numerical implementation of important quantum…
Perturbation theory (PT) might be one of the most powerful and fruitful tools for both physicists and chemists, which evoked an explosion of applications with the blooming of atomic and subatomic physics. Even though PT is well-used today,…
We show how the basic operations of quantum computing can be expressed and manipulated in a clear and concise fashion using a multiparticle version of geometric (aka Clifford) algebra. This algebra encompasses the product operator formalism…
We introduce a hybrid many-body approach that combines the flexibility of the No-Core Shell Model (NCSM) with the efficiency of Multi-Configurational Perturbation Theory (MCPT) to compute ground- and excited-state energies in arbitrary…
We present the Mathematica group theory package GTPack providing about 200 additional modules to the standard Mathematica language. The content ranges from basic group theory and representation theory to more applied methods like crystal…