Car–Parrinello molecular dynamics (CPMD) refers to either a method used in molecular dynamics (also known as the Car–Parrinello method) or the computational chemistry software package used to implement this method. The CPMD method is one of the major methods for calculating ab initio molecular dynamics (ab initio MD or AIMD). Ab initio molecular dynamics (AIMD) is a computational method that uses first principles through quantum mechanics to simulate the motion of atoms in a system. It is a type of molecular dynamics (MD) simulation that does not rely on empirical potentials or force fields to describe the interactions between atoms, but rather calculates these interactions entirely from the electronic structure of the system using quantum mechanics. In an ab initio MD simulation, the total energy of the system is calculated at each time step using density functional theory (DFT), Hartree-Fock (HF), or other electronic structure calculation methods. The forces acting on each atom are then determined from the gradient of the energy with respect to the atomic coordinates, and the equations of motion are solved to predict the trajectory of the atoms. AIMD permits chemical bond breaking and forming events to occur and accounts for electronic polarization effect. Therefore, Ab initio MD simulations can be used to study a wide range of phenomena, including the structural, thermodynamic, and dynamic properties of materials and chemical reactions. They are particularly useful for systems that are not well described by empirical potentials or force fields, such as systems with strong electronic correlation or systems with many degrees of freedom. However, ab initio MD simulations are computationally demanding and require significant computational resources. The CPMD method is related to the more common Born–Oppenheimer molecular dynamics (BOMD) method in that the quantum mechanical effect of the electrons is included in the calculation of energy and forces for the classical motion of the nuclei. CPMD and BOMD are different types of AIMD. However, whereas BOMD treats the electronic structure problem within the time-independent Schrödinger equation, CPMD explicitly includes the electrons as active degrees of freedom, via (fictitious) dynamical variables. The software is a parallelized plane wave / pseudopotential implementation of density functional theory, particularly designed for ab initio molecular dynamics. == Car–Parrinello method == The Car–Parrinello method is a type of molecular dynamics, usually employing periodic boundary conditions, planewave basis sets, and density functional theory, proposed by Roberto Car and Michele Parrinello in 1985 while working at SISSA, who were subsequently awarded the Dirac Medal by ICTP in 2009. In contrast to Born–Oppenheimer molecular dynamics wherein the nuclear (ions) degree of freedom are propagated using ionic forces which are calculated at each iteration by approximately solving the electronic problem with conventional matrix diagonalization methods, the Car–Parrinello method explicitly introduces the electronic degrees of freedom as (fictitious) dynamical variables, writing an extended Lagrangian for the system which leads to a system of coupled equations of motion for both ions and electrons. In this way, an explicit electronic minimization at each time step, as done in Born–Oppenheimer MD, is not needed: after an initial standard electronic minimization, the fictitious dynamics of the electrons keeps them on the electronic ground state corresponding to each new ionic configuration visited along the dynamics, thus yielding accurate ionic forces. In order to maintain this adiabaticity condition, it is necessary that the fictitious mass of the electrons is chosen small enough to avoid a significant energy transfer from the ionic to the electronic degrees of freedom. This small fictitious mass in turn requires that the equations of motion are integrated using a smaller time step than the one (1–10 fs) commonly used in Born–Oppenheimer molecular dynamics. Currently, the CPMD method can be applied to systems that consist of a few tens or hundreds of atoms and access timescales on the order of tens of picoseconds. == General approach == In CPMD the core electrons are usually described by a pseudopotential and the wavefunction of the valence electrons are approximated by a plane wave basis set. The ground state electronic density (for fixed nuclei) is calculated self-consistently, usually using the density functional theory method. Kohn-Sham equations are often used to calculate the electronic structure, where electronic orbitals are expanded in a plane-wave basis set. Then, using that density, forces on the nuclei can be computed, to update the trajectories (using, e.g. the Verlet integration algorithm). In addition, however, the coefficients used to obtain the electronic orbital functions can be treated as a set of extra spatial dimensions, and trajectories for the orbitals can be calculated in this context. == Fictitious dynamics == CPMD is an approximation of the Born–Oppenheimer MD (BOMD) method. In BOMD, the electrons' wave function must be minimized via matrix diagonalization at every step in the trajectory. CPMD uses fictitious dynamics to keep the electrons close to the ground state, preventing the need for a costly self-consistent iterative minimization at each time step. The fictitious dynamics relies on the use of a fictitious electron mass (usually in the range of 400 – 800 a.u.) to ensure that there is very little energy transfer from nuclei to electrons, i.e. to ensure adiabaticity. Any increase in the fictitious electron mass resulting in energy transfer would cause the system to leave the ground-state BOMD surface. === Lagrangian === L = 1 2 ( ∑ I n u c l e i M I R ˙ I 2 + μ ∑ i o r b i t a l s ∫ d r | ψ ˙ i ( r , t ) | 2 ) − E [ { ψ i } , { R I } ] + ∑ i j Λ i j ( ∫ d r ψ i ψ j − δ i j ) , {\displaystyle {\mathcal {L}}={\frac {1}{2}}\left(\sum _{I}^{\mathrm {nuclei} }\ M_{I}{\dot {\mathbf {R} }}_{I}^{2}+\mu \sum _{i}^{\mathrm {orbitals} }\int d\mathbf {r} \ |{\dot {\psi }}_{i}(\mathbf {r} ,t)|^{2}\right)-E\left[\{\psi _{i}\},\{\mathbf {R} _{I}\}\right]+\sum _{ij}\Lambda _{ij}\left(\int d\mathbf {r} \ \psi _{i}\psi _{j}-\delta _{ij}\right),} where μ {\displaystyle \mu } is the fictitious mass parameter; E[{ψi},{RI}] is the Kohn–Sham energy density functional, which outputs energy values when given Kohn–Sham orbitals and nuclear positions. === Orthogonality constraint === ∫ d r ψ i ∗ ( r , t ) ψ j ( r , t ) = δ i j , {\displaystyle \int d\mathbf {r} \ \psi _{i}^{}(\mathbf {r} ,t)\psi _{j}(\mathbf {r} ,t)=\delta _{ij},} where δij is the Kronecker delta. === Equations of motion === The equations of motion are obtained by finding the stationary point of the Lagrangian under variations of ψi and RI, with the orthogonality constraint. M I R ¨ I = − ∇ I E [ { ψ i } , { R I } ] {\displaystyle M_{I}{\ddot {\mathbf {R} }}_{I}=-\nabla _{I}\,E\left[\{\psi _{i}\},\{\mathbf {R} _{I}\}\right]} μ ψ ¨ i ( r , t ) = − δ E δ ψ i ∗ ( r , t ) + ∑ j Λ i j ψ j ( r , t ) , {\displaystyle \mu {\ddot {\psi }}_{i}(\mathbf {r} ,t)=-{\frac {\delta E}{\delta \psi _{i}^{}(\mathbf {r} ,t)}}+\sum _{j}\Lambda _{ij}\psi _{j}(\mathbf {r} ,t),} where Λij is a Lagrangian multiplier matrix to comply with the orthonormality constraint. === Born–Oppenheimer limit === In the formal limit where μ → 0, the equations of motion approach Born–Oppenheimer molecular dynamics. == Software packages == There are a number of software packages available for performing AIMD simulations. Some of the most widely used packages include: CP2K: an open-source software package for AIMD. Quantum Espresso: an open-source package for performing DFT calculations. It includes a module for AIMD. VASP: a commercial software package for performing DFT calculations. It includes a module for AIMD. Gaussian: a commercial software package that can perform AIMD. NWChem: an open-source software package for AIMD. LAMMPS: an open-source software package for performing classical and ab initio MD simulations. SIESTA: an open-source software package for AIMD. ORCA: a general-purpose quantum chemistry package. == Applications == Studying the behavior of water across different environments, such as near a hydrophobic graphene sheet. Investigating the structure and dynamics of liquid water at ambient temperature. Solving the heat transfer problems (heat conduction and thermal radiation), such as in Si/Ge superlattices. Probing the proton transfer along hydrogen-bonds in different environments, such as in 1D water chains inside carbon nanotubes. Evaluating the critical point of crystals, composites, and solid-state materials, such as aluminum. Predicting and modelling different phases and phase transitions, such as in the amorphous phase of the phase-change memory material GeSbTe. Studying the combustion of combustibles, such as lignite-water systems. Measuring th
Automatic acquisition of sense-tagged corpora
The knowledge acquisition bottleneck is perhaps the major impediment to solving the word-sense disambiguation (WSD) problem. Unsupervised learning methods rely on knowledge about word senses, which is barely formulated in dictionaries and lexical databases. Supervised learning methods depend heavily on the existence of manually annotated examples for every word sense, a requisite that can so far be met only for a handful of words for testing purposes, as it is done in the Senseval exercises. == Existing methods == Therefore, one of the most promising trends in WSD research is using the largest corpus ever accessible, the World Wide Web, to acquire lexical information automatically. WSD has been traditionally understood as an intermediate language engineering technology which could improve applications such as information retrieval (IR). In this case, however, the reverse is also true: Web search engines implement simple and robust IR techniques that can be successfully used when mining the Web for information to be employed in WSD. The most direct way of using the Web (and other corpora) to enhance WSD performance is the automatic acquisition of sense-tagged corpora, the fundamental resource to feed supervised WSD algorithms. Although this is far from being commonplace in the WSD literature, a number of different and effective strategies to achieve this goal have already been proposed. Some of these strategies are: acquisition by direct Web searching (searches for monosemous synonyms, hypernyms, hyponyms, parsed gloss' words, etc.), Yarowsky algorithm (bootstrapping), acquisition via Web directories, and acquisition via cross-language meaning evidences. == Summary == === Optimistic results === The automatic extraction of examples to train supervised learning algorithms reviewed has been, by far, the best explored approach to mine the web for word-sense disambiguation. Some results are certainly encouraging: In some experiments, the quality of the Web data for WSD equals that of human-tagged examples. This is the case of the monosemous relatives plus bootstrapping with Semcor seeds technique and the examples taken from the ODP Web directories. In the first case, however, Semcor-size example seeds are necessary (and only available for English), and it has only been tested with a very limited set of nouns; in the second case, the coverage is quite limited, and it is not yet clear whether it can be grown without compromising the quality of the examples retrieved. It has been shown that a mainstream supervised learning technique trained exclusively with web data can obtain better results than all unsupervised WSD systems which participated at Senseval-2. Web examples made a significant contribution to the best Senseval-2 English all-words system. === Difficulties === There are, however, several open research issues related to the use of Web examples in WSD: High precision in the retrieved examples (i.e., correct sense assignments for the examples) does not necessarily lead to good supervised WSD results (i.e., the examples are possibly not useful for training). The most complete evaluation of Web examples for supervised WSD indicates that learning with Web data improves over unsupervised techniques, but the results are nevertheless far from those obtained with hand-tagged data, and do not even beat the most-frequent-sense baseline. Results are not always reproducible; the same or similar techniques may lead to different results in different experiments. Compare, for instance, Mihalcea (2002) with Agirre and Martínez (2004), or Agirre and Martínez (2000) with Mihalcea and Moldovan (1999). Results with Web data seem to be very sensitive to small differences in the learning algorithm, to when the corpus was extracted (search engines change continuously), and on small heuristic issues (e.g., differences in filters to discard part of the retrieved examples). Results are strongly dependent on bias (i.e., on the relative frequencies of examples per word sense). It is unclear whether this is simply a problem of Web data, or an intrinsic problem of supervised learning techniques, or just a problem of how WSD systems are evaluated (indeed, testing with rather small Senseval data may overemphasize sense distributions compared to sense distributions obtained from the full Web as corpus). In any case, Web data has an intrinsic bias, because queries to search engines directly constrain the context of the examples retrieved. There are approaches that alleviate this problem, such as using several different seeds/queries per sense or assigning senses to Web directories and then scanning directories for examples; but this problem is nevertheless far from being solved. Once a Web corpus of examples is built, it is not entirely clear whether its distribution is safe from a legal perspective. === Future === Besides automatic acquisition of examples from the Web, there are some other WSD experiments that have profited from the Web: The Web as a social network has been successfully used for cooperative annotation of a corpus (OMWE, Open Mind Word Expert project), which has already been used in three Senseval-3 tasks (English, Romanian and Multilingual). The Web has been used to enrich WordNet senses with domain information: topic signatures and Web directories, which have in turn been successfully used for WSD. Also, some research benefited from the semantic information that the Wikipedia maintains on its disambiguation pages. It is clear, however, that most research opportunities remain largely unexplored. For instance, little is known about how to use lexical information extracted from the Web in knowledge-based WSD systems; and it is also hard to find systems that use Web-mined parallel corpora for WSD, even though there are already efficient algorithms that use parallel corpora in WSD.
Bandhan Tod
Bandhan Tod is a mobile app to stop child marriage in India's Bihar state through SOS button in the app. When the SOS on Bandhan Tod is activated, the nearest small NGO will attempt to resolve the issue. If the family resists, then the police gets notified. Till now so many child marriages has been cancelled through Bandhan Tod interventions. Bandhan Tod is an initiative of Gender Alliance managed by Prashanti Tiwari to support the state government's efforts to end child marriage and dowry.
Irwin Sobel
Irwin Sobel (born September 12, 1940) is a scientist and researcher in digital image processing. == Biography == Irwin Sobel was born in New York City. He graduated from MIT in 1961 and completed his Ph.D. research at the Stanford Artificial Intelligence Project (SAIL) with thesis Camera Models and Machine Perception. His Ph.D. advisor was Jerome A. Feldman. Starting in 1973, he spent nine years doing postdoctoral research at Columbia University. After 1982, he worked as a Senior Researcher at HP Labs. == Sobel operator == In 1968, Sobel gave a talk entitled "An Isotropic 3x3 Image Gradient Operator" at SAIL; this method became known as the Sobel operator. It was developed jointly with a colleague, Gary Feldman, also at SAIL.
Alias Eclipse
Eclipse was a professional 2D image editing program available on Silicon Graphics and Windows workstations. Designed to manipulate high-resolution images like digitized movie frames and photographs for print, it offered color correction tools, image processing effects, rudimentary paint features, and spline-based drawing and masking. == History == Eclipse was originally developed in the late 1980s by Full Color Computing, an early provider of photo retouch and color prepress software for Silicon Graphics workstations. Alias Research (later Alias Systems Corporation), a developer of professional 3D graphics applications for the SGI platform, purchased the rights to Eclipse in fall 1990. Alias developed Eclipse through the early to mid-1990s, releasing version 2.5 in 1995 with improvements to the speed of color correction, effects, and rendering. Xyvision's Contex Prepress division purchased exclusive rights to Eclipse from Alias in 1996, and released version 3.0 the following year. Eclipse was subsequently sold to German developer Form & Vision GmbH, which continued development and ported it to the Windows platform. In 1999, Form & Vision released a demo of Eclipse 3.1.3 on the SGI platform which was limited to 1600 x 1600 pixel images, then ceased development of Eclipse on the SGI platform. Eclipse was thereafter developed exclusively for the Windows platform, culminating with version 3.1.4 in 2001. In the same year the firm went bankrupt. == Features == Eclipse was designed to work with very large images that could not be manipulated in real time on contemporary computer systems due to memory limitations, and thus allowed the user to make modifications to a lower-resolution copy of the original image in "proxy mode." Brush strokes, color corrections, and other edits were saved in proxy mode, then applied to the full-size image in post processing. This method also allowed for batch processing of a high-resolution image sequence using the edits applied to the original proxy image. Other features included color correction and separation, warping, special effects, text, and shape masking. Wavelet image compression created by LuraTech was added to Eclipse 3.1.4
Foreign key
A foreign key is a set of attributes in a table that refers to the primary key of another table, linking these two tables. In the context of relational databases, a foreign key is subject to an inclusion dependency constraint that the tuples consisting of the foreign key attributes in one relation, R, must also exist in some other (not necessarily distinct) relation, S; furthermore that those attributes must also be a candidate key in S. In other words, a foreign key is a set of attributes that references a candidate key. For example, a table called TEAM may have an attribute, MEMBER_NAME, which is a foreign key referencing a candidate key, PERSON_NAME, in the PERSON table. Since MEMBER_NAME is a foreign key, any value existing as the name of a member in TEAM must also exist as a person's name in the PERSON table; in other words, every member of a TEAM is also a PERSON. == Summary == The table containing the foreign key is called the child table, and the table containing the candidate key is called the referenced or parent table. In database relational modeling and implementation, a candidate key is a set of zero or more attributes, the values of which are guaranteed to be unique for each tuple (row) in a relation. The value or combination of values of candidate key attributes for any tuple cannot be duplicated for any other tuple in that relation. Since the purpose of the foreign key is to identify a particular row of referenced table, it is generally required that the foreign key is equal to the candidate key in some row of the primary table, or else have no value (the NULL value.). This rule is called a referential integrity constraint between the two tables. Because violations of these constraints can be the source of many database problems, most database management systems provide mechanisms to ensure that every non-null foreign key corresponds to a row of the referenced table. For example, consider a database with two tables: a CUSTOMER table that includes all customer data and an ORDER table that includes all customer orders. Suppose the business requires that each order must refer to a single customer. To reflect this in the database, a foreign key column is added to the ORDER table (e.g., CUSTOMERID), which references the primary key of CUSTOMER (e.g. ID). Because the primary key of a table must be unique, and because CUSTOMERID only contains values from that primary key field, we may assume that, when it has a value, CUSTOMERID will identify the particular customer which placed the order. However, this can no longer be assumed if the ORDER table is not kept up to date when rows of the CUSTOMER table are deleted or the ID column altered, and working with these tables may become more difficult. Many real world databases work around this problem by 'inactivating' rather than physically deleting master table foreign keys, or by complex update programs that modify all references to a foreign key when a change is needed. Foreign keys play an essential role in database design. One important part of database design is making sure that relationships between real-world entities are reflected in the database by references, using foreign keys to refer from one table to another. Another important part of database design is database normalization, in which tables are broken apart and foreign keys make it possible for them to be reconstructed. Multiple rows in the referencing (or child) table may refer to the same row in the referenced (or parent) table. In this case, the relationship between the two tables is called a one to many relationship between the referencing table and the referenced table. In addition, the child and parent table may, in fact, be the same table, i.e. the foreign key refers back to the same table. Such a foreign key is known in SQL:2003 as a self-referencing or recursive foreign key. In database management systems, this is often accomplished by linking a first and second reference to the same table. A table may have multiple foreign keys, and each foreign key can have a different parent table. Each foreign key is enforced independently by the database system. Therefore, cascading relationships between tables can be established using foreign keys. A foreign key is defined as an attribute or set of attributes in a relation whose values match a primary key in another relation. The syntax to add such a constraint to an existing table is defined in SQL:2003 as shown below. Omitting the column list in the REFERENCES clause implies that the foreign key shall reference the primary key of the referenced table. Likewise, foreign keys can be defined as part of the CREATE TABLE SQL statement. If the foreign key is a single column only, the column can be marked as such using the following syntax: Foreign keys can be defined with a stored procedure statement. child_table: the name of the table or view that contains the foreign key to be defined. parent_table: the name of the table or view that has the primary key to which the foreign key applies. The primary key must already be defined. col3 and col4: the name of the columns that make up the foreign key. The foreign key must have at least one column and at most eight columns. == Referential actions == Because the database management system enforces referential constraints, it must ensure data integrity if rows in a referenced table are to be deleted (or updated). If dependent rows in referencing tables still exist, those references have to be considered. SQL:2003 specifies 5 different referential actions that shall take place in such occurrences: CASCADE RESTRICT NO ACTION SET NULL SET DEFAULT === CASCADE === Whenever rows in the parent (referenced) table are deleted (or updated), the respective rows of the child (referencing) table with a matching foreign key column will be deleted (or updated) as well. This is called a cascade delete (or update). === RESTRICT === A value cannot be updated or deleted when a row exists in a referencing or child table that references the value in the referenced table. Similarly, a row cannot be deleted as long as there is a reference to it from a referencing or child table. To understand RESTRICT (and CASCADE) better, it may be helpful to notice the following difference, which might not be immediately clear. The referential action CASCADE modifies the "behavior" of the (child) table itself where the word CASCADE is used. For example, ON DELETE CASCADE effectively says "When the referenced row is deleted from the other table (master table), then delete also from me". However, the referential action RESTRICT modifies the "behavior" of the master table, not the child table, although the word RESTRICT appears in the child table and not in the master table! So, ON DELETE RESTRICT effectively says: "When someone tries to delete the row from the other table (master table), prevent deletion from that other table (and of course, also don't delete from me, but that's not the main point here)." RESTRICT is not supported by Microsoft SQL 2012 and earlier. === NO ACTION === NO ACTION and RESTRICT are very much alike. The main difference between NO ACTION and RESTRICT is that with NO ACTION the referential integrity check is done after trying to alter the table. RESTRICT does the check before trying to execute the UPDATE or DELETE statement. Both referential actions act the same if the referential integrity check fails: the UPDATE or DELETE statement will result in an error. In other words, when an UPDATE or DELETE statement is executed on the referenced table using the referential action NO ACTION, the DBMS verifies at the end of the statement execution that none of the referential relationships are violated. This is different from RESTRICT, which assumes at the outset that the operation will violate the constraint. Using NO ACTION, the triggers or the semantics of the statement itself may yield an end state in which no foreign key relationships are violated by the time the constraint is finally checked, thus allowing the statement to complete successfully. === SET NULL, SET DEFAULT === In general, the action taken by the DBMS for SET NULL or SET DEFAULT is the same for both ON DELETE or ON UPDATE: the value of the affected referencing attributes is changed to NULL for SET NULL, and to the specified default value for SET DEFAULT. === Triggers === Referential actions are generally implemented as implied triggers (i.e. triggers with system-generated names, often hidden.) As such, they are subject to the same limitations as user-defined triggers, and their order of execution relative to other triggers may need to be considered; in some cases it may become necessary to replace the referential action with its equivalent user-defined trigger to ensure proper execution order, or to work around mutating-table limitations. Another important limitation appears with transaction isolation: your changes to a row may not be able to fully cascade because the row is ref
Resolution enhancement technology
Resolution enhancement technology (RET) is a form of image processing technology used to manipulate dot characteristics popular among laser printer and inkjet printer manufacturers. Closely related RET techniques are also used in VLSI photolithography manufacturing technology, in particular in relation to 90 nanometre technology. Resolution refers to the sharpness of image detail, smoothness of curved lines, and the faithful reproduction of an image. In both cases, RET uses pre-compensation of the image in order to try to mitigate the effects of the printing process. Among the major issues in RET in VLSI technology are the fundamental properties of a wave: amplitude, phase, and direction.