Computational chemistryComputational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of molecules, groups of molecules, and solids. It is essential because, apart from relatively recent results concerning the hydrogen molecular ion (dihydrogen cation, see references therein for more details), the quantum many-body problem cannot be solved analytically, much less in closed form.
Computational scienceComputational science, also known as scientific computing, technical computing or scientific computation (SC), is a division of science that uses advanced computing capabilities to understand and solve complex physical problems. This includes Algorithms (numerical and non-numerical): mathematical models, computational models, and computer simulations developed to solve sciences (e.
Computational physicsComputational physics is the study and implementation of numerical analysis to solve problems in physics. Historically, computational physics was the first application of modern computers in science, and is now a subset of computational science. It is sometimes regarded as a subdiscipline (or offshoot) of theoretical physics, but others consider it an intermediate branch between theoretical and experimental physics - an area of study which supplements both theory and experiment.
Ab initio quantum chemistry methodsAb initio quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term ab initio was first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excited states of benzene. The background is described by Parr. Ab initio means "from first principles" or "from the beginning", implying that the only inputs into an ab initio calculation are physical constants.
Renewable energyRenewable energy is energy from renewable resources that are naturally replenished on a human timescale. Renewable resources include sunlight, wind, the movement of water, and geothermal heat. Although most renewable energy sources are sustainable, some are not. For example, some biomass sources are considered unsustainable at current rates of exploitation. Renewable energy is often used for electricity generation, heating and cooling.
Quantum chemistryQuantum 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. These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed wave functions as well as to observable properties such as structures, spectra, and thermodynamic properties.
Computational electromagneticsComputational electromagnetics (CEM), computational electrodynamics or electromagnetic modeling is the process of modeling the interaction of electromagnetic fields with physical objects and the environment. It typically involves using computer programs to compute approximate solutions to Maxwell's equations to calculate antenna performance, electromagnetic compatibility, radar cross section and electromagnetic wave propagation when not in free space.
Renewable energy commercializationRenewable energy commercialization involves the deployment of three generations of renewable energy technologies dating back more than 100 years. First-generation technologies, which are already mature and economically competitive, include biomass, hydroelectricity, geothermal power and heat. Second-generation technologies are market-ready and are being deployed at the present time; they include solar heating, photovoltaics, wind power, solar thermal power stations, and modern forms of bioenergy.
Semi-empirical quantum chemistry methodSemi-empirical quantum chemistry methods are based on the Hartree–Fock formalism, but make many approximations and obtain some parameters from empirical data. They are very important in computational chemistry for treating large molecules where the full Hartree–Fock method without the approximations is too expensive. The use of empirical parameters appears to allow some inclusion of electron correlation effects into the methods. Within the framework of Hartree–Fock calculations, some pieces of information (such as two-electron integrals) are sometimes approximated or completely omitted.
Nameplate capacityNameplate capacity, also known as the rated capacity, nominal capacity, installed capacity, maximum effect or Gross Capacity, is the intended full-load sustained output of a facility such as a power station, electric generator, a chemical plant, fuel plant, mine, metal refinery, and many others. Nameplate capacity is the theoretical output registered with authorities for classifying the unit. For intermittent power sources, such as wind and solar, nameplate power is the source's output under ideal conditions, such as maximum usable wind or high sun on a clear summer day.
100% renewable energy100% renewable energy means getting all energy from renewable resources. The endeavor to use 100% renewable energy for electricity, heating, cooling and transport is motivated by climate change, pollution and other environmental issues, as well as economic and energy security concerns. Shifting the total global primary energy supply to renewable sources requires a transition of the energy system, since most of today's energy is derived from non-renewable fossil fuels.
Computational anatomyComputational anatomy is an interdisciplinary field of biology focused on quantitative investigation and modelling of anatomical shapes variability. It involves the development and application of mathematical, statistical and data-analytical methods for modelling and simulation of biological structures. The field is broadly defined and includes foundations in anatomy, applied mathematics and pure mathematics, machine learning, computational mechanics, computational science, biological imaging, neuroscience, physics, probability, and statistics; it also has strong connections with fluid mechanics and geometric mechanics.
Boundary element methodThe boundary element method (BEM) is a numerical computational method of solving linear partial differential equations which have been formulated as integral equations (i.e. in boundary integral form), including fluid mechanics, acoustics, electromagnetics (where the technique is known as method of moments or abbreviated as MoM), fracture mechanics, and contact mechanics. The integral equation may be regarded as an exact solution of the governing partial differential equation.
Capacity factorThe net capacity factor is the unitless ratio of actual electrical energy output over a given period of time to the theoretical maximum electrical energy output over that period. The theoretical maximum energy output of a given installation is defined as that due to its continuous operation at full nameplate capacity over the relevant period. The capacity factor can be calculated for any electricity producing installation, such as a fuel consuming power plant or one using renewable energy, such as wind or the sun.
Computational statisticsComputational statistics, or statistical computing, is the bond between statistics and computer science. It means statistical methods that are enabled by using computational methods. It is the area of computational science (or scientific computing) specific to the mathematical science of statistics. This area is also developing rapidly, leading to calls that a broader concept of computing should be taught as part of general statistical education.
Non-renewable resourceA non-renewable resource (also called a finite resource) is a natural resource that cannot be readily replaced by natural means at a pace quick enough to keep up with consumption. An example is carbon-based fossil fuels. The original organic matter, with the aid of heat and pressure, becomes a fuel such as oil or gas. Earth minerals and metal ores, fossil fuels (coal, petroleum, natural gas) and groundwater in certain aquifers are all considered non-renewable resources, though individual elements are always conserved (except in nuclear reactions, nuclear decay or atmospheric escape).
Renewable energy in ChinaChina is the world's leader in electricity production from renewable energy sources, with over triple the generation of the second-ranking country, the United States. China's renewable energy sector is growing faster than its fossil fuels and nuclear power capacity, and is expected to contribute 43 per cent of global renewable capacity growth. China's total renewable energy capacity exceeded 1,000 GW in 2021, accounting for 43.5 per cent of the country's total power generation capacity, 10.
Renewable resourceA renewable resource (also known as a flow resource) is a natural resource which will replenish to replace the portion depleted by usage and consumption, either through natural reproduction or other recurring processes in a finite amount of time in a human time scale. When the recovery rate of resources is unlikely to ever exceed a human time scale, these are called perpetual resources. Renewable resources are a part of Earth's natural environment and the largest components of its ecosphere.
Computational engineeringComputational Engineering is an emerging discipline that deals with the development and application of computational models for engineering, known as Computational Engineering Models or CEM. At this time, various different approaches are summarized under the term Computational Engineering, including using computational geometry and virtual design for engineering tasks, often coupled with a simulation-driven approach In Computational Engineering, algorithms solve mathematical and logical models that describe engineering challenges, sometimes coupled with some aspect of AI, specifically Reinforcement Learning.
Synthetic biologySynthetic biology (SynBio) is a multidisciplinary field of science that focuses on living systems and organisms, and it applies engineering principles to develop new biological parts, devices, and systems or to redesign existing systems found in nature. It is a branch of science that encompasses a broad range of methodologies from various disciplines, such as biotechnology, biomaterials, material science/engineering, genetic engineering, molecular biology, molecular engineering, systems biology, membrane science, biophysics, chemical and biological engineering, electrical and computer engineering, control engineering and evolutionary biology.
