QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). The acronym ESPRESSO stands for opEn Source Package for Research in Electronic Structure, Simulation, and Optimization. It is freely available to researchers around the world under the terms of the GNU General Public License. QUANTUM ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively parallel architectures, and a great effort being devoted to user friendliness. QUANTUM ESPRESSO is evolving towards a distribution of independent and interoperable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.

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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Multiwfn is a multifunctional program for wavefunction analysis. Its main functions are: (1) Calculating and visualizing real space function, such as electrostatic potential and electron localization function at point, in a line, in a plane or in a spatial scope. (2) Population analysis. (3) Bond order analysis. (4) Orbital composition analysis. (5) Plot density-of-states and spectrum. (6) Topology analysis for electron density. Some other useful utilities involved in quantum chemistry studies are also provided. The built-in graph module enables the results of wavefunction analysis to be plotted directly or exported to high-quality graphic file. The program interface is very user-friendly and suitable for both research and teaching purpose. The code of Multiwfn is substantially optimized and parallelized. Its efficiency is demonstrated to be significantly higher than related programs with the same functions. Five practical examples involving a wide variety of systems and analysis methods are given to illustrate the usefulness of Multiwfn. The program is free of charge and open-source. Its precompiled file and source codes are available from http://multiwfn.codeplex.com.

Multiwfn: a multifunctional wavefunction analyzer.

We present a new continuum solvation model based on the quantum mechanical charge density of a solute molecule interacting with a continuum description of the solvent. The model is called SMD, where the “D” stands for “density” to denote that the full solute electron density is used without defining partial atomic charges. “Continuum” denotes that the solvent is not represented explicitly but rather as a dielectric medium with surface tension at the solute−solvent boundary. SMD is a universal solvation model, where “universal” denotes its applicability to any charged or uncharged solute in any solvent or liquid medium for which a few key descriptors are known (in particular, dielectric constant, refractive index, bulk surface tension, and acidity and basicity parameters). The model separates the observable solvation free energy into two main components. The first component is the bulk electrostatic contribution arising from a self-consistent reaction field treatment that involves the solution of the nonho...

Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions.

https://zenodo.org/record/1258869/files/article.pdf

NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations

There are now a wide variety of packages for electronic structure calculations, each of which differs in the algorithms implemented and the output format. Many computational chemistry algorithms are only available to users of a particular package despite being generally applicable to the results of calculations by any package. Here we present cclib, a platform for the development of package-independent computational chemistry algorithms. Files from several versions of multiple electronic structure packages are automatically detected, parsed, and the extracted information converted to a standard internal representation. A number of population analysis algorithms have been implemented as a proof of principle. In addition, cclib is currently used as an input filter for two GUI applications that analyze output files: PyMOlyze and GaussSum. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2008

cclib: A library for package‐independent computational chemistry algorithms

A set of f-polarization functions for pseudo-potential basis sets of the transition metals ScCu, YAg and LaAu

Computing Technologies, Theories, and Algorithms. The Making of 40 Years and More of Theoretical and Computational. A Dynamical, Time-Dependent View of Molecular Theory. Computation of Non-covalent Binding. Electrodynamics in Computational Chemistry. Variational Transition State. Attempting to Simulate Large Molecular Systems. The Beginnings of Coupled Cluster Theory: An Eyewitness Account. Controlling Quantum Phenomena with Photonic Reagents. First-Principles Calculations of Anharmonic Vibrational Spectroscopy of Large Molecules. Finding Minima, Transition States, and Following Reaction Pathways on Ab Initio Potential Energy Surfaces. Progress in the Quantum Description of Vibrational Motion of Polyatomic Molecules. Toward Accurate Computations in Photobiology. The Nature of the Chemical Bond in the Light of an Energy Decomposition Analysis. Superoperator Many-body Theory of Molecular Currents: Non-equilibrium Green Functions in Real Time. Role of Computational Chemistry in the Theory of Unimolecular Reaction Rates. Molecular Dynamics: An Account of its Evolution. Equations of Motion (EOM) Methods for Computing Electron Affinities and Ionization Potentials. Multireference Coupled Cluster Method Based on the Brillouin-Wigner Perturbation Theory. Electronic Structure: The Momentum Perspective. Recent Advances in ab initio, DFT, and Relativistic Electronic Structure Theory . Semiempirical Quantum-Chemical Methods in Computational Chemistry. Size-consistent State-specific Multi-reference Methods: A Survey of Some Recent Developments. The Valence Bond Diagram Approach - A Paradigm for Chemical Reactivity. Development of Approximate Exchange-Correlation Functionals. Multiconfigurational Quantum Chemistry. Concepts of Perturbation, Orbital interaction, Orbital Mixing and Orbital Occupation. G2, G3 and Associated Quantum Chemical Models for Accurate Theoretical Thermochemistry. Factors that Affect Conductance at the Molecular Level. The CH O Hydrogen Bond. A Historical Account. Ab Initio and DFT Calculations on the Cope Rearrangement, a Reaction with a Chameleonic Transition State. High-Temperature Quantum Chemical Molecular Dynamics Simulations of Carbon Nanostructure Self-Assembly Processes. Computational Chemistry of Isomeric Fullerenes and Endofullerenes. On the importance of Many-Body Forces in Clusters and Condensed Phase. Clusters to Functional Molecules, Nanomaterials, and Molecular Devices: Theoretical Exploration. Monte Carlo Simulations of the Finite Temperature Properties of (H2O)6. Computational Quantum Chemistry on Polymer Chains: Aspects of the Last Half Century. Forty Years of Ab Initio Calculations on Intermolecular. Applied Density Functional Theory and the deMon Codes 1964 to 2004. SAC-CI Method Applied to Molecular Spectroscopy. Forty Years of Fenske-Hall Molecular Orbital Theory. Advances in Electronic Structure Theory: GAMESS a Decade Later. How and Why Coupled-Cluster Theory Became the Preeminent Method in Ab initio Quantum Chemistry.

Gernot Frenking

Papers

A set of f-polarization functions for pseudo-potential basis sets of the transition metals ScCu, YAg and LaAu

Theory and applications of computational chemistry : the first forty years

The nature of the bonding in transition-metal compounds.

A set of d-polarization functions for pseudo-potential basis sets of the main group elements AlBi and f-type polarization functions for Zn, Cd, Hg

Investigation of Donor-Acceptor Interactions: A Charge Decomposition Analysis Using Fragment Molecular Orbitals