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Qbox
Qbox is an open-source software package for atomic-scale simulations of molecules, liquids and solids. It implements first principles (or ab initio) molecular dynamics, a simulation method in which inter-atomic forces are derived from quantum mechanics. Qbox is released under a GNU General Public License (GPL) with documentation provided ahttp://qboxcode.org It is available as a FreeBSD port. Main features * Born-Oppenheimer molecular dynamics in the microcanonical(NVE) or canonical ensemble (NVT) * Car-Parrinello molecular dynamics *Constrained molecular dynamics for thermodynamic integration *Efficient computation of maximally localized Wannier functions *GGA and hybrid density functional approximations (LDA, PBE, SCAN, PBE0, B3LYP, HSE06, ...) *Electronic structure in the presence of a constant electric field *Computation of the electronic polarizability *Electronic response to arbitrary external potentials *Infrared and Raman spectroscopy Methods and approximations Qbox ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
C++ (programming Language)
C (''pronounced like the letter c'') is a general-purpose computer programming language. It was created in the 1970s by Dennis Ritchie, and remains very widely used and influential. By design, C's features cleanly reflect the capabilities of the targeted CPUs. It has found lasting use in operating systems, device drivers, protocol stacks, though decreasingly for application software. C is commonly used on computer architectures that range from the largest supercomputers to the smallest microcontrollers and embedded systems. A successor to the programming language B, C was originally developed at Bell Labs by Ritchie between 1972 and 1973 to construct utilities running on Unix. It was applied to re-implementing the kernel of the Unix operating system. During the 1980s, C gradually gained popularity. It has become one of the most widely used programming languages, with C compilers available for practically all modern computer architectures and operating systems. C has been s ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Generalized Gradient Approximation
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. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density. DFT is among the most popular and versatile methods available in condensed-matter physics, computational physics, and computational chemistry. DFT has been very popular for calculations in solid-state physics since the 1970s. However, DFT was not considered accurate enough for calculations in quantum chemistry until the 1990s, when the approximations used in the theory were greatly refined to better model the exchange and correlation interactions. Compu ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Local-density Approximation
Local-density approximations (LDA) are a class of approximations to the exchange–correlation (XC) energy functional in density functional theory (DFT) that depend solely upon the value of the electronic density at each point in space (and not, for example, derivatives of the density or the Kohn–Sham orbitals). Many approaches can yield local approximations to the XC energy. However, overwhelmingly successful local approximations are those that have been derived from the homogeneous electron gas (HEG) model. In this regard, LDA is generally synonymous with functionals based on the HEG approximation, which are then applied to realistic systems (molecules and solids). In general, for a spin-unpolarized system, a local-density approximation for the exchange-correlation energy is written as :E_^rho= \int \rho(\mathbf)\epsilon_(\rho(\mathbf))\ \mathrm\mathbf\ , where ''ρ'' is the electronic density and ''ε''xc is the exchange-correlation energy per particle of a homogeneous ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
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. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density. DFT is among the most popular and versatile methods available in condensed-matter physics, computational physics, and computational chemistry. DFT has been very popular for calculations in solid-state physics since the 1970s. However, DFT was not considered accurate enough for calculations in quantum chemistry until the 1990s, when the approximations used in the theory were greatly refined to better model the exchange and correlation interactions ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Electronic Structure
In quantum chemistry, electronic structure is the state of motion of electrons in an electrostatic field created by stationary nuclei. The term encompasses both the wave functions of the electrons and the energies associated with them. Electronic structure is obtained by solving quantum mechanical equations for the aforementioned clamped-nuclei problem. Electronic structure problems arise from the Born–Oppenheimer approximation. Along with nuclear dynamics, the electronic structure problem is one of the two steps in studying the quantum mechanical motion of a molecular system. Except for a small number of simple problems such as hydrogen-like atoms, the solution of electronic structure problems require modern computers. Electronic structure problem is routinely solved with quantum chemistry computer programs. Electronic structure calculations rank among the most computationally intensive tasks in all scientific calculations. For this reason, quantum chemistry calculatio ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Isaac Newton
Sir Isaac Newton (25 December 1642 – 20 March 1726/27) was an English mathematician, physicist, astronomer, alchemist, theologian, and author (described in his time as a "natural philosopher"), widely recognised as one of the greatest mathematicians and physicists and among the most influential scientists of all time. He was a key figure in the philosophical revolution known as the Enlightenment. His book (''Mathematical Principles of Natural Philosophy''), first published in 1687, established classical mechanics. Newton also made seminal contributions to optics, and shares credit with German mathematician Gottfried Wilhelm Leibniz for developing infinitesimal calculus. In the , Newton formulated the laws of motion and universal gravitation that formed the dominant scientific viewpoint for centuries until it was superseded by the theory of relativity. Newton used his mathematical description of gravity to derive Kepler's laws of planetary motion, account for ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Raman Spectroscopy
Raman spectroscopy () (named after Indian 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. Raman spectroscopy is commonly used in chemistry to provide a structural fingerprint by which molecules can be identified. Raman spectroscopy relies upon inelastic scattering of photons, known as Raman scattering. A source of monochromatic light, usually from a laser in the visible, near infrared, or near ultraviolet range is used, although X-rays can also be used. The laser light interacts with molecular vibrations, phonons or other excitations in the system, resulting in the energy of the laser photons being shifted up or down. The shift in energy gives information about the vibrational modes in the system. Infrared spectroscopy typically yields similar yet complementary information. Typically, a sample is illuminated with a laser beam. Electr ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
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. It is used to study and identify chemical substances or functional groups in solid, liquid, or gaseous forms. It can be used to characterize new materials or identify and verify known and unknown samples. The method or technique of infrared spectroscopy is conducted with an instrument called an infrared spectrometer (or spectrophotometer) which produces an infrared spectrum. An IR spectrum can be visualized in a graph of infrared light absorbance (or transmittance) on the vertical axis vs. frequency, wavenumber or wavelength on the horizontal axis. Typical units of wavenumber used in IR spectra are reciprocal centimeters, with the symbol cm−1. Units of IR wavelength are commonly given in micrometers (formerly called "microns"), symbol μm, which are related to the wavenumber in a reciprocal way. A com ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Polarizability
Polarizability usually refers to the tendency of matter, when subjected to an electric field, to acquire an electric dipole moment in proportion to that applied field. It is a property of all matter, considering that matter is made up of elementary particles which have an electric charge, namely protons and electrons. When subject to an electric field, the negatively charged electrons and positively charged atomic nuclei are subject to opposite forces and undergo charge separation. Polarizability is responsible for a material's dielectric constant and, at high (optical) frequencies, its refractive index. The polarizability of an atom or molecule is defined as the ratio of its induced dipole moment to the local electric field; in a crystalline solid, one considers the dipole moment per unit cell. Note that the local electric field seen by a molecule is generally different from the macroscopic electric field that would be measured externally. This discrepancy is taken into account by ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Electric Field
An electric field (sometimes E-field) is the physical field that surrounds electrically charged particles and exerts force on all other charged particles in the field, either attracting or repelling them. It also refers to the physical field for a system of charged particles. Electric fields originate from electric charges and time-varying electric currents. Electric fields and magnetic fields are both manifestations of the electromagnetic field, one of the four fundamental interactions (also called forces) of nature. Electric fields are important in many areas of physics, and are exploited in electrical technology. In atomic physics and chemistry, for instance, the electric field is the attractive force holding the atomic nucleus and electrons together in atoms. It is also the force responsible for chemical bonding between atoms that result in molecules. The electric field is defined as a vector field that associates to each point in space the electrostatic ( Coulomb) for ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
