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Package License † Language Input Output ezSpectra [5] [6] Free C++ Interfaces with Q-Chem and other packages Franck-Condon factors, photoionization cross-sections, photoelectron angular distributions, magnetic properties Libwfa [7] Free C++ Interfaces with Q-Chem and MOLCAS
This is a list of computer programs that use Monte Carlo methods for molecular modeling.. Abalone classical Hybrid MC; BOSS classical; CASINO quantum [1]; Cassandra classical [2]; CP2K ...
SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) is an original method and its computer program implementation, to efficiently perform electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids.
QuantumATK (formerly Atomistix ToolKit or ATK) is a commercial software for atomic-scale modeling and simulation of nanosystems. The software was originally developed by Atomistix A/S, and was later acquired by QuantumWise following the Atomistix bankruptcy. [1] QuantumWise was then acquired by Synopsys in 2017. [2]
Go was designed at Google in 2007 to improve programming productivity in an era of multicore, networked machines and large codebases. [22] The designers wanted to address criticisms of other languages in use at Google, but keep their useful characteristics: [23]
There are two ways of how to produce behaviour by a FSM. They depend on what is associated with the states by a designer --- they can be either 'acts', or scripts. An 'act' is an atomic action that should be performed by the agent if its FSM is the given state. This action is performed in every time step then. However, more often is the latter ...
In 2012, a revised version of the Ctrie data structure was published, [2] simplifying the data structure and introducing an optional constant-time, lock-free, atomic snapshot operation. In 2018, the closely related Cache-Trie data structure was proposed, [ 16 ] which augmented Ctries with an auxiliary, quiescently consistent cache data structure.
Quantum ESPRESSO (Quantum Open-Source Package for Research in Electronic Structure, Simulation, and Optimization; QE) [2] [3] 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.