Electronic Structure/Quantum Chemistry - Revision history

Deadline: aded List of quantum chemistry and solid-state physics software

2012-09-27T16:10:31Z

aded List of quantum chemistry and solid-state physics software

Deadline: added cfour

2012-03-02T17:55:53Z

added cfour

Deadline: added BOCD

2011-05-31T20:53:03Z

added BOCD

Deadline: added NWChem

2011-05-31T20:42:05Z

added NWChem

Deadline: initial post, gamess, mpqc, openmx, quantum expresso

2009-07-17T20:02:39Z

initial post, gamess, mpqc, openmx, quantum expresso

New page

* [http://www.msg.chem.iastate.edu/gamess/ GAMESS] is a program for ab initio molecular quantum chemistry. Briefly, GAMESS can compute SCF wavefunctions ranging from RHF, ROHF, UHF, GVB, and MCSCF. A variety of molecular properties, ranging from simple dipole moments to frequency dependent hyperpolarizabilities may be computed. Many basis sets are stored internally, together with effective core potentials or model core potentials, so that essentially the entire periodic table can be considered.
* [http://www.mpqc.org/ MPQC] is the Massively Parallel Quantum Chemistry Program. It computes properties of atoms and molecules from first principles using the time independent Schrödinger equation. It runs on a wide range of architectures ranging from individual workstations to symmetric multiprocessors to massively parallel computers. Its design is object oriented, using the C++ programming language.
* [http://www.openmx-square.org/ OpenMX] (Open source package for Material eXplorer) is a program package for nano-scale material simulations based on density functional theories (DFT), norm-conserving pseudopotentials, and pseudo-atomic localized basis functions. Since the code is designed for the realization of large-scale ab initio calculations on parallel computers, it is anticipated that OpenMX can be a useful and powerful tool for nano-scale material sciences in a wide variety of systems such as biomaterials, carbon nanotubes, magnetic materials, and nanoscale conductors.
* [http://www.quantum-espresso.org/ Quantum ESPRESSO] is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving, ultrasoft, and PAW). Quantum ESPRESSO stands for opEn Source Package for Research in Electronic Structure, Simulation, and Optimization.

← Older revision		Revision as of 16:10, 27 September 2012
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	*[http://www.deisa.eu/science/benchmarking/codes/bqcd BQCD] (Berlin Quantum ChromoDynamics program) is a hybrid Monte-Carlo code that simulates Quantum Chromodynamics with dynamical standard Wilson fermions. The computations take place on a four-dimensional regular grid with periodic boundary conditions. The kernel of the program is a standard conjugate gradient solver with even/odd pre-conditioning.		*[http://www.deisa.eu/science/benchmarking/codes/bqcd BQCD] (Berlin Quantum ChromoDynamics program) is a hybrid Monte-Carlo code that simulates Quantum Chromodynamics with dynamical standard Wilson fermions. The computations take place on a four-dimensional regular grid with periodic boundary conditions. The kernel of the program is a standard conjugate gradient solver with even/odd pre-conditioning.
	*[http://slater.chemie.uni-mainz.de/cfour/ CFOUR] (Coupled-Cluster techniques for Computational Chemistry) is a program package for performing high-level quantum chemical calculations on atoms and molecules. The major strength of the program suite is its rather sophisticated arsenal of high-level ab initio methods for the calculation of atomic and molecular properties. Virtually all approaches based on Møller-Plesset (MP) perturbation theory and the coupled-cluster approximation (CC) are available; most of these have complementary analytic derivative approaches within the package as well.		*[http://slater.chemie.uni-mainz.de/cfour/ CFOUR] (Coupled-Cluster techniques for Computational Chemistry) is a program package for performing high-level quantum chemical calculations on atoms and molecules. The major strength of the program suite is its rather sophisticated arsenal of high-level ab initio methods for the calculation of atomic and molecular properties. Virtually all approaches based on Møller-Plesset (MP) perturbation theory and the coupled-cluster approximation (CC) are available; most of these have complementary analytic derivative approaches within the package as well.
		+
		+	See also [http://en.wikipedia.org/wiki/Quantum_chemistry_computer_programs List of quantum chemistry and solid-state physics software] in Wikipedia.

← Older revision		Revision as of 17:55, 2 March 2012
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	** Properties and relativity		** Properties and relativity
	*[http://www.deisa.eu/science/benchmarking/codes/bqcd BQCD] (Berlin Quantum ChromoDynamics program) is a hybrid Monte-Carlo code that simulates Quantum Chromodynamics with dynamical standard Wilson fermions. The computations take place on a four-dimensional regular grid with periodic boundary conditions. The kernel of the program is a standard conjugate gradient solver with even/odd pre-conditioning.		*[http://www.deisa.eu/science/benchmarking/codes/bqcd BQCD] (Berlin Quantum ChromoDynamics program) is a hybrid Monte-Carlo code that simulates Quantum Chromodynamics with dynamical standard Wilson fermions. The computations take place on a four-dimensional regular grid with periodic boundary conditions. The kernel of the program is a standard conjugate gradient solver with even/odd pre-conditioning.
		+	*[http://slater.chemie.uni-mainz.de/cfour/ CFOUR] (Coupled-Cluster techniques for Computational Chemistry) is a program package for performing high-level quantum chemical calculations on atoms and molecules. The major strength of the program suite is its rather sophisticated arsenal of high-level ab initio methods for the calculation of atomic and molecular properties. Virtually all approaches based on Møller-Plesset (MP) perturbation theory and the coupled-cluster approximation (CC) are available; most of these have complementary analytic derivative approaches within the package as well.

← Older revision		Revision as of 20:53, 31 May 2011
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	** Scaling from one to thousands of processors		** Scaling from one to thousands of processors
	** Properties and relativity		** Properties and relativity
		+	*[http://www.deisa.eu/science/benchmarking/codes/bqcd BQCD] (Berlin Quantum ChromoDynamics program) is a hybrid Monte-Carlo code that simulates Quantum Chromodynamics with dynamical standard Wilson fermions. The computations take place on a four-dimensional regular grid with periodic boundary conditions. The kernel of the program is a standard conjugate gradient solver with even/odd pre-conditioning.

← Older revision		Revision as of 20:42, 31 May 2011
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	* [http://www.openmx-square.org/ OpenMX] (Open source package for Material eXplorer) is a program package for nano-scale material simulations based on density functional theories (DFT), norm-conserving pseudopotentials, and pseudo-atomic localized basis functions. Since the code is designed for the realization of large-scale ab initio calculations on parallel computers, it is anticipated that OpenMX can be a useful and powerful tool for nano-scale material sciences in a wide variety of systems such as biomaterials, carbon nanotubes, magnetic materials, and nanoscale conductors.		* [http://www.openmx-square.org/ OpenMX] (Open source package for Material eXplorer) is a program package for nano-scale material simulations based on density functional theories (DFT), norm-conserving pseudopotentials, and pseudo-atomic localized basis functions. Since the code is designed for the realization of large-scale ab initio calculations on parallel computers, it is anticipated that OpenMX can be a useful and powerful tool for nano-scale material sciences in a wide variety of systems such as biomaterials, carbon nanotubes, magnetic materials, and nanoscale conductors.
	* [http://www.quantum-espresso.org/ Quantum ESPRESSO] is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving, ultrasoft, and PAW). Quantum ESPRESSO stands for opEn Source Package for Research in Electronic Structure, Simulation, and Optimization.		* [http://www.quantum-espresso.org/ Quantum ESPRESSO] is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving, ultrasoft, and PAW). Quantum ESPRESSO stands for opEn Source Package for Research in Electronic Structure, Simulation, and Optimization.
		+	* [http://www.nwchem-sw.org/index.php/Main_Page NWChem] aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters. NWChem software can handle
		+	** Biomolecules, nanostructures, and solid-state
		+	** From quantum to classical, and all combinations
		+	** Gaussian basis functions or plane-waves
		+	** Scaling from one to thousands of processors
		+	** Properties and relativity