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Amsterdam Density Functional, the Glossary

Amsterdam Density Functional (ADF) is a program for first-principles electronic structure calculations that makes use of density functional theory (DFT).^[1]

41 relations: Basis set (chemistry), Chemical element, Computational chemistry, COSMO solvation model, COSMO-RS, Density functional theory, Density of states, DFTB, Electron paramagnetic resonance, Evert Jan Baerends, Gaussian orbital, Graphical user interface, Heavy metals, Infrared spectroscopy, Linux, List of quantum chemistry and solid-state physics software, MacOS, Microsoft Windows, MOPAC, Nuclear magnetic resonance, Partition coefficient, Plane wave, QM/MM, Quantum chemistry, Quantum ESPRESSO, Raman spectroscopy, ReaxFF, Semi-empirical quantum chemistry method, Slater-type orbital, Solubility, Spectroscopy, Spin–orbit interaction, Tight binding, Transition metal, Ultraviolet–visible spectroscopy, University of Calgary, Unix-like, Vapor–liquid equilibrium, Vibrational circular dichroism, Vrije Universiteit Amsterdam, X-ray absorption spectroscopy.
Density functional theory software
Molecular dynamics software

Basis set (chemistry)

In theoretical and computational chemistry, a basis set is a set of functions (called basis functions) that is used to represent the electronic wave function in the Hartree–Fock method or density-functional theory in order to turn the partial differential equations of the model into algebraic equations suitable for efficient implementation on a computer.

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Chemical element

A chemical element is a chemical substance that cannot be broken down into other substances by chemical reactions.

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Computational chemistry

Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems.

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COSMO solvation model

COSMO (COnductor-like Screening MOdel) is a calculation method for determining the electrostatic interaction of a molecule with a solvent.

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COSMO-RS

COSMO-RS (short for COnductor like Screening MOdel for Real Solvents)"Conductor-like Screening Model for Real Solvents: A New Approach to the Quantitative Calculation of Solvation Phenomena", A. Klamt, J. Phys.

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Density functional theory

Density functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases.

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Density of states

In condensed matter physics, the density of states (DOS) of a system describes the number of allowed modes or states per unit energy range.

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DFTB

The Density Functional Based Tight Binding method is an approximation to density functional theory, which reduces the Kohn-Sham equations to a form of tight binding related to the Harris functional.

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Electron paramagnetic resonance

Electron paramagnetic resonance (EPR) or electron spin resonance (ESR) spectroscopy is a method for studying materials that have unpaired electrons.

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Evert Jan Baerends

Evert Jan Baerends (born 17 September 1945) is a Dutch theoretical chemist.

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Gaussian orbital

In computational chemistry and molecular physics, Gaussian orbitals (also known as Gaussian type orbitals, GTOs or Gaussians) are functions used as atomic orbitals in the LCAO method for the representation of electron orbitals in molecules and numerous properties that depend on these.

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Graphical user interface

A graphical user interface, or GUI, is a form of user interface that allows users to interact with electronic devices through graphical icons and visual indicators such as secondary notation.

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Infrared spectroscopy

Infrared spectroscopy (IR spectroscopy or vibrational spectroscopy) is the measurement of the interaction of infrared radiation with matter by absorption, emission, or reflection.

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Linux

Linux is both an open-source Unix-like kernel and a generic name for a family of open-source Unix-like operating systems based on the Linux kernel, an operating system kernel first released on September 17, 1991, by Linus Torvalds.

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List of quantum chemistry and solid-state physics software

Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Amsterdam Density Functional and List of quantum chemistry and solid-state physics software are computational chemistry software, density functional theory software and molecular modelling software.

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MacOS

macOS, originally Mac OS X, previously shortened as OS X, is an operating system developed and marketed by Apple since 2001.

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Microsoft Windows

Microsoft Windows is a product line of proprietary graphical operating systems developed and marketed by Microsoft.

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MOPAC

MOPAC is a computational chemistry software package that implements a variety of semi-empirical quantum chemistry methods based on the neglect of diatomic differential overlap (NDDO) approximation and fit primarily for gas-phase thermochemistry. Amsterdam Density Functional and MOPAC are computational chemistry software.

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Nuclear magnetic resonance

Nuclear magnetic resonance (NMR) is a physical phenomenon in which nuclei in a strong constant magnetic field are perturbed by a weak oscillating magnetic field (in the near field) and respond by producing an electromagnetic signal with a frequency characteristic of the magnetic field at the nucleus.

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Partition coefficient

In the physical sciences, a partition coefficient (P) or distribution coefficient (D) is the ratio of concentrations of a compound in a mixture of two immiscible solvents at equilibrium.

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Plane wave

In physics, a plane wave is a special case of a wave or field: a physical quantity whose value, at any moment, is constant through any plane that is perpendicular to a fixed direction in space.

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QM/MM

The hybrid QM/MM (quantum mechanics/molecular mechanics) approach is a molecular simulation method that combines the strengths of ''ab initio'' QM calculations (accuracy) and MM (speed) approaches, thus allowing for the study of chemical processes in solution and in proteins.

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Quantum chemistry

Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules, materials, and solutions at the atomic level.

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Quantum ESPRESSO

Quantum ESPRESSO is a suite for first-principles electronic-structure calculations and materials modeling, distributed for free and as free software under the GNU General Public License. Amsterdam Density Functional and Quantum ESPRESSO are computational chemistry software and density functional theory software.

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Raman spectroscopy

Raman spectroscopy (named after physicist C. V. Raman) is a spectroscopic technique typically used to determine vibrational modes of molecules, although rotational and other low-frequency modes of systems may also be observed.

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ReaxFF

ReaxFF (for “reactive force field”) is a bond order-based force field developed by Adri van Duin, William A. Goddard, III, and co-workers at the California Institute of Technology.

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Semi-empirical quantum chemistry method

Semi-empirical quantum chemistry methods are based on the Hartree–Fock formalism, but make many approximations and obtain some parameters from empirical data.

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Slater-type orbital

Slater-type orbitals (STOs) are functions used as atomic orbitals in the linear combination of atomic orbitals molecular orbital method.

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Solubility

In chemistry, solubility is the ability of a substance, the solute, to form a solution with another substance, the solvent.

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Spectroscopy

Spectroscopy is the field of study that measures and interprets electromagnetic spectra.

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Spin–orbit interaction

In quantum physics, the spin–orbit interaction (also called spin–orbit effect or spin–orbit coupling) is a relativistic interaction of a particle's spin with its motion inside a potential.

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Tight binding

In solid-state physics, the tight-binding model (or TB model) is an approach to the calculation of electronic band structure using an approximate set of wave functions based upon superposition of wave functions for isolated atoms located at each atomic site.

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In chemistry, a transition metal (or transition element) is a chemical element in the d-block of the periodic table (groups 3 to 12), though the elements of group 12 (and less often group 3) are sometimes excluded.

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References

[1] https://en.wikipedia.org/wiki/Amsterdam_Density_Functional

Amsterdam Density Functional, the Glossary

Table of Contents

See also

Density functional theory software

Molecular dynamics software

References