QMC@Home
Encyclopedia
Distributed computing
Distributed computing is a field of computer science that studies distributed systems. A distributed system consists of multiple autonomous computers that communicate through a computer network. The computers interact with each other in order to achieve a common goal...
project for the BOINC client aimed at further developing and testing Quantum Monte Carlo
Quantum Monte Carlo
Quantum Monte Carlo is a large class of computer algorithms that simulate quantum systems with the idea of solving the quantum many-body problem. They use, in one way or another, the Monte Carlo method to handle the many-dimensional integrals that arise...
(QMC) for use in quantum chemistry
Quantum chemistry
Quantum chemistry is a branch of chemistry whose primary focus is the application of quantum mechanics in physical models and experiments of chemical systems...
. It is hosted by the University of Münster
University of Münster
The University of Münster is a public university located in the city of Münster, North Rhine-Westphalia in Germany. The WWU is part of the Deutsche Forschungsgemeinschaft, a society of Germany's leading research universities...
with participation by the Cavendish Laboratory
Cavendish Laboratory
The Cavendish Laboratory is the Department of Physics at the University of Cambridge, and is part of the university's School of Physical Sciences. It was opened in 1874 as a teaching laboratory....
. QMC@Home allows volunteers from around the world to donate idle computer cycles to help calculate molecular geometry
Molecular geometry
Molecular geometry or molecular structure is the three-dimensional arrangement of the atoms that constitute a molecule. It determines several properties of a substance including its reactivity, polarity, phase of matter, color, magnetism, and biological activity.- Molecular geometry determination...
using Diffusion Monte Carlo
Diffusion Monte Carlo
Diffusion Monte Carlo is a quantum Monte Carlo method that uses a Green's function to solve the Schrödinger equation. DMC is potentially numerically exact, meaning that it can find the exact ground state energy within a given error for any quantum system...
.
The project is developing a new application using density functional theory
Density functional theory
Density functional theory is a quantum mechanical modelling method used in physics and chemistry to investigate the electronic structure of many-body systems, in particular atoms, molecules, and the condensed phases. With this theory, the properties of a many-electron system can be determined by...
.
The project began its Beta testing on 23 May 2006. , QMC@Home has about 7,500 active participants from 102 countries, contributing about 5 teraFLOPS
FLOPS
In computing, FLOPS is a measure of a computer's performance, especially in fields of scientific calculations that make heavy use of floating-point calculations, similar to the older, simpler, instructions per second...
of computation power.
Workunits
In order to get results from home computers the work is split into "workunits". The time it takes to complete a workunit depends on the size of the calculated system and the speed of the user's computer. The target time is between 4 and 48 hours on a 2.4 GHzHertz
The hertz is the SI unit of frequency defined as the number of cycles per second of a periodic phenomenon. One of its most common uses is the description of the sine wave, particularly those used in radio and audio applications....
system.
This is a list of molecules recently tested:
1a Ammonia
Ammonia
Ammonia is a compound of nitrogen and hydrogen with the formula . It is a colourless gas with a characteristic pungent odour. Ammonia contributes significantly to the nutritional needs of terrestrial organisms by serving as a precursor to food and fertilizers. Ammonia, either directly or...
; 1 Ammonia dimer; 2a Water
Water
Water is a chemical substance with the chemical formula H2O. A water molecule contains one oxygen and two hydrogen atoms connected by covalent bonds. Water is a liquid at ambient conditions, but it often co-exists on Earth with its solid state, ice, and gaseous state . Water also exists in a...
; 2 Water dimer; 3a Formic acid
Formic acid
Formic acid is the simplest carboxylic acid. Its chemical formula is HCOOH or HCO2H. It is an important intermediate in chemical synthesis and occurs naturally, most notably in the venom of bee and ant stings. In fact, its name comes from the Latin word for ant, formica, referring to its early...
; 3 Formic acid dimer; 4a Formamide
Formamide
Formamide, also known as methanamide, is an amide derived from formic acid. It is a clear liquid which is miscible with water and has an ammonia-like odor. It is used primarily for manufacturing sulfa drugs and synthesizing vitamins and as a softener for paper and fiber...
; 4 Formamide dimer; 5a Uracil
Uracil
Uracil is one of the four nucleobases in the nucleic acid of RNA that are represented by the letters A, G, C and U. The others are adenine, cytosine, and guanine. In RNA, uracil binds to adenine via two hydrogen bonds. In DNA, the uracil nucleobase is replaced by thymine.Uracil is a common and...
; 5 Uracil dimer; 6a 2-pyridoxine
Pyridoxine
Pyridoxine is one of the compounds that can be called vitamin B6, along with pyridoxal and pyridoxamine. It differs from pyridoxamine by the substituent at the '4' position. It is often used as 'pyridoxine hydrochloride'.-Chemistry:...
; 6b 2-aminopyridine
Aminopyridine
Aminopyridine may refer to any of several chemical compounds:* 2-Aminopyridine* 3-Aminopyridine* 4-Aminopyridine...
; 6 2-pyridoxine/2-aminopyridine; 7a Adenine
Adenine
Adenine is a nucleobase with a variety of roles in biochemistry including cellular respiration, in the form of both the energy-rich adenosine triphosphate and the cofactors nicotinamide adenine dinucleotide and flavin adenine dinucleotide , and protein synthesis, as a chemical component of DNA...
; 7b Thymine
Thymine
Thymine is one of the four nucleobases in the nucleic acid of DNA that are represented by the letters G–C–A–T. The others are adenine, guanine, and cytosine. Thymine is also known as 5-methyluracil, a pyrimidine nucleobase. As the name suggests, thymine may be derived by methylation of uracil at...
; 7 Adenine/thymine WC; 8a Methane
Methane
Methane is a chemical compound with the chemical formula . It is the simplest alkane, the principal component of natural gas, and probably the most abundant organic compound on earth. The relative abundance of methane makes it an attractive fuel...
; 8 Methane dimer; 9a Ethene; 9 Ethene dimer; 10 Benzene
Benzene
Benzene is an organic chemical compound. It is composed of 6 carbon atoms in a ring, with 1 hydrogen atom attached to each carbon atom, with the molecular formula C6H6....
/methane; 11a Benzene; 11 Benzene dimer; 12a Pyrazine
Pyrazine
Pyrazine is a heterocyclic aromatic organic compound with the chemical formula C4H4N2.Pyrazine is a symmetrical molecule with point group D2h. Derivatives like phenazine are well known for their antitumor, antibiotic and diuretic activity. Pyrazine is less basic in nature than pyridine, pyridazine...
; 12 Pyrazine dimer; 13 Uracil dimer; 14a Indole
Indole
Indole is an aromatic heterocyclic organic compound. It has a bicyclic structure, consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Indole is a popular component of fragrances and the precursor to many pharmaceuticals. Compounds that contain an...
; 14 Indole/benzene; 15 Adenine/thymine stack; 16b Ethyne; 16 Ethene/ethyne; 17 Benzene/water; 18 Benzene/ammonia; 19b Hydrogen cyanide; 19 Benzene/hydrogen cyanide; 20 Benzene dimer; 21 Indole/benzene; 22a Phenol; 22 Phenol dimer
For a list of current workunits, visit the project's website.