Turbomole Code
Program Package For Electronic Structure Calculations : TURBOMOLE package
Features at a Glance All standa…
Read more
Tutorials
Introduction into calculations on molecules with TURBOMOLE package
TURBOMOLE package molecules: structure optimization, visualization of orbitals and charge densities, ionization energies & electro n affinit…
Read more
Atomic Codes
arc-alkali-rydberg-calculator
Installation instructions Prerequisite: Python Install Python and packages for scientific computing in Python (scip…
Read more
Atomic Codes
CP2K Package
CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, peri…
Read more
Helium Atom
Ground-State Energy Calculation of Helium Atom Using Quantum Monte Carlo CASINO-Code
Sylvester A. Ekong 1 *, Mariam T. Oloye 2 , David A. Oyegoke 2 Abstract We report an improved variational Monte Carlo (VMC) calcula…
Read more
Hylleraas
Hylleraas–Configuration Interaction calculations on the 11S ground state of helium atom
MarÃa Belén Ruiz Pages 3340-3361 | Received 07 Apr 2015, Accepted 29 May 2015, Accepted author version posted online: 29 Jun 2015, Pu…
Read more
Helium Atom
Experiment and theory in computations of the he atom ground state
CHARLES SCHW AR TZ Dep artment of Physics, University of California, Berkeley, California 94720, USA schwartz@physics.b erkeley.e du Rece…
Read more![Theoretical Physics on the Personal Computer [ BOOK ]](https://lh3.googleusercontent.com/blogger_img_proxy/AEn0k_uDJ8GnaEFw9hMPZ5H6gKYhNE7wB7MmTI6xU583mDdOjhr9LaBxrhlobb3ybT6sTYqH1L1X5MOrT6h8hvsAmk9ziq3d3Olkp-kMP8h3FBdU1zyvCV5QWNSJyAfOKMwNJuUaHE2LNA3U2MDjWjbEVOKl2_4CiUPp-IE_Y6hj=w640)
Helium Atom
Theoretical Physics on the Personal Computer [ BOOK ]
Theoretical Physics on the Personal Computer [ BOOK ] Abderrahmane REGGA…
Read more
Basis Functions and Basis Sets
Chemically reliable uncontracted Gaussian-type basis setsfor atoms H to Lr
Toshikatsu Koga a, * , Hiroshi Tatewaki b , Tsuyoshi Shimazaki a Abstract Highly accurate Gaussian-type function basis sets are developed for…
Read more
Atomic Codes
ambit: A program for high-precision relativistic atomic structure calculations
E. V. Kahl, J. C. Berengut Abstract We present the amb i t software package for general atomic structure calculations. This soft- wa…
Read more
Helium Atom
An Iterative Technique for Solving theN-electronHamiltonian: The Hartree-Fock method
Tony Hyun Kim Abstract The problem of electron motion in an arbitrary field of nuclei is an important quantum mechanical problem finding appl…
Read more
Molecular Calculations
Applied Hartree-Fockmethods: Atomic and diatomic energy computations
Anders Larsen Rolf Sommer Poulsen Preliminaries Implementation for atoms Polarizability calculations Implementation for molecules Python code …
Read more
Helium Atom
Helium calculation using OCTOBUS code ( Tutorial:1D Helium )
The next example will be the helium atom in one dimension which also has two electrons, just as we used for the harmonic oscillator. The main dif…
Read more
Hydrogen Atom
Creation Matlab programs for Hydrogen and Helium Calculations
https://www.youtube.com/watch?v=bW44gCulrvI https://www.youtube.com/watch?v=Kn5P_1-cjoE
Read more
Molecular Calculations
Dalton program for molecular calculations
https://gitlab.com/dalton/dalton/tree/release/2020 https://daltonprogram.org/download/ https://quantum-chem-algerien1970.blogspot.com/2…
Read more
Helium Atom
Monte-Carlo optimization of correlated helium wave function
SABYASACHI KAR and PUSPAJIT MANDAL Abstract. A new type of correlated wave function for the normal helium is proposed in the form: ff2(rl, r2…
Read more
Atomic Calculations
Electron correlation in Li+, He, H− and the critical nuclear charge system ZC: energies, densities and Coulomb holes
Adam L. Baskerville , Andrew W. King , † and Hazel Cox Abstract This paper presents high-accuracy correlation energies, intracule densities …
Read more
Hello, my name is Dr Abderrahmane Reggad. I'm a 51 year old and I am a researcher in materials' sciences.
Learn More →
