Atomistix
Encyclopedia
Atomistix A/S was a software company developing tools for atomic scale modelling
. It was headquartered in Copenhagen
, Denmark
, with a subsidiary for Asia Pacific in Singapore
and for the Americas in California
. In September 2008 Atomistix A/S went bankrupt, but in December 2008 the newly founded company QuantumWise announced that they had acquired all assets from the Atomistix estate and would continue the development and marketing of the products Atomistix ToolKit
and Atomistix Virtual NanoLab
.
program [2]) for academic research. This method, and methods used in Dr. Taylor Ph.D. research, was the starting point for Atomistix first product, TranSIESTA-C. The C refers to the program being written in the C programming language as opposed to Fortran
in which TranSIESTA was written. This code had been completely reengineered and further developed into the commercial products marketed by the company today.
Since the very beginning the company had been working in close collaboration with the Nano-Science Center at the Niels Bohr Institute
of Copenhagen University, to enhance the product development, and had instituted cooperations with leading nanotechnology centers, experts and private companies around the world.
Legacy Products:
These products represented a package of integrated software modules for quantum chemistry modelling, providing a user-friendly graphical interface interaction
to complex computational methods.
From the usability point of view, the setup of the computation is done through Atomistix Virtual NanoLab
, a metaphoric interface
, mimicking in silico
the approach of an experiment in a real laboratory. The underlying computational engine is the Atomistix ToolKit
(ATK) which is the next generation of TranSIESTA-C. ATK also has a Python based interface NanoLanguage
and a text file interface.
The methods used in the software products are based primarily on Density Functional Theory
(DFT) and Non-Equilibrium Green's Function (NEGF) techniques and also all the underlying quantum mechanics
.
Molecular modelling
Molecular modelling encompasses all theoretical methods and computational techniques used to model or mimic the behaviour of molecules. The techniques are used in the fields of computational chemistry, computational biology and materials science for studying molecular systems ranging from small...
. It was headquartered in Copenhagen
Copenhagen
Copenhagen is the capital and largest city of Denmark, with an urban population of 1,199,224 and a metropolitan population of 1,930,260 . With the completion of the transnational Øresund Bridge in 2000, Copenhagen has become the centre of the increasingly integrating Øresund Region...
, Denmark
Denmark
Denmark is a Scandinavian country in Northern Europe. The countries of Denmark and Greenland, as well as the Faroe Islands, constitute the Kingdom of Denmark . It is the southernmost of the Nordic countries, southwest of Sweden and south of Norway, and bordered to the south by Germany. Denmark...
, with a subsidiary for Asia Pacific in Singapore
Singapore
Singapore , officially the Republic of Singapore, is a Southeast Asian city-state off the southern tip of the Malay Peninsula, north of the equator. An island country made up of 63 islands, it is separated from Malaysia by the Straits of Johor to its north and from Indonesia's Riau Islands by the...
and for the Americas in California
California
California is a state located on the West Coast of the United States. It is by far the most populous U.S. state, and the third-largest by land area...
. In September 2008 Atomistix A/S went bankrupt, but in December 2008 the newly founded company QuantumWise announced that they had acquired all assets from the Atomistix estate and would continue the development and marketing of the products Atomistix ToolKit
Atomistix ToolKit
Atomistix ToolKit 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 A/S following the Atomistix bankruptcy....
and Atomistix Virtual NanoLab
Atomistix Virtual NanoLab
Atomistix Virtual NanoLab is a commercial point-and-click software for simulation and analysis of physical and chemical properties of nanoscale devices. Virtual NanoLab is developed and sold commercially by QuantumWise A/S.- Features :...
.
History
The company was founded in October 2003 by Dr. Kurt Stokbro, Dr. Jeremy Taylor and Dr. Thomas Magnussen. Dr. Stokbro and Dr. Taylor are co-authors on the article [1] introducing the electron transport method and program TranSIESTA (based on the SIESTASIESTA (computer program)
SIESTA is an original method and a software implementation for performing electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids....
program [2]) for academic research. This method, and methods used in Dr. Taylor Ph.D. research, was the starting point for Atomistix first product, TranSIESTA-C. The C refers to the program being written in the C programming language as opposed to Fortran
Fortran
Fortran is a general-purpose, procedural, imperative programming language that is especially suited to numeric computation and scientific computing...
in which TranSIESTA was written. This code had been completely reengineered and further developed into the commercial products marketed by the company today.
Since the very beginning the company had been working in close collaboration with the Nano-Science Center at the Niels Bohr Institute
Niels Bohr Institute
The Niels Bohr Institute is a research institute of the University of Copenhagen. The research of the institute spans astronomy, geophysics, nanotechnology, particle physics, quantum mechanics and biophysics....
of Copenhagen University, to enhance the product development, and had instituted cooperations with leading nanotechnology centers, experts and private companies around the world.
Business
The management team consisted of:- Børge Witthøft, President and Chief Executive OfficerChief executive officerA chief executive officer , managing director , Executive Director for non-profit organizations, or chief executive is the highest-ranking corporate officer or administrator in charge of total management of an organization...
(CEO). - Dr. Jeremy Taylor, Co-founder and Chief Technical OfficerChief technical officerA chief technology officer is an executive-level position in a company or other entity whose occupant is focused on scientific and technological issues within an organization....
(CTO). - Klaus Melchior, Chief Operating OfficerChief operating officerA Chief Operating Officer or Director of Operations can be one of the highest-ranking executives in an organization and comprises part of the "C-Suite"...
(COO) and Chief Financial OfficerChief financial officerThe chief financial officer or Chief financial and operating officer is a corporate officer primarily responsible for managing the financial risks of the corporation. This officer is also responsible for financial planning and record-keeping, as well as financial reporting to higher management...
(CFO). - Niels Nielsen, Vice PresidentVice presidentA vice president is an officer in government or business who is below a president in rank. The name comes from the Latin vice meaning 'in place of'. In some countries, the vice president is called the deputy president...
(VP) Sales and Marketing.
Products
Atomistix A/S provided the following products:- Atomistix ToolKitAtomistix ToolKitAtomistix ToolKit 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 A/S following the Atomistix bankruptcy....
(ATK) - Atomistix Virtual NanoLabAtomistix Virtual NanoLabAtomistix Virtual NanoLab is a commercial point-and-click software for simulation and analysis of physical and chemical properties of nanoscale devices. Virtual NanoLab is developed and sold commercially by QuantumWise A/S.- Features :...
(VNL)
Legacy Products:
- IView
- TranSIESTA-C
These products represented a package of integrated software modules for quantum chemistry modelling, providing a user-friendly graphical interface interaction
Graphical user interface
In computing, a graphical user interface is a type of user interface that allows users to interact with electronic devices with images rather than text commands. GUIs can be used in computers, hand-held devices such as MP3 players, portable media players or gaming devices, household appliances and...
to complex computational methods.
From the usability point of view, the setup of the computation is done through Atomistix Virtual NanoLab
Atomistix Virtual NanoLab
Atomistix Virtual NanoLab is a commercial point-and-click software for simulation and analysis of physical and chemical properties of nanoscale devices. Virtual NanoLab is developed and sold commercially by QuantumWise A/S.- Features :...
, a metaphoric interface
Interface metaphor
An Interface metaphor is a set of user interface visuals, actions and procedures that exploit specific knowledge that users already have of other domains. The purpose of the interface metaphor is to give the user instantaneous knowledge about how to interact with the user interface...
, mimicking in silico
In silico
In silico is an expression used to mean "performed on computer or via computer simulation." The phrase was coined in 1989 as an analogy to the Latin phrases in vivo and in vitro which are commonly used in biology and refer to experiments done in living organisms and outside of living organisms,...
the approach of an experiment in a real laboratory. The underlying computational engine is the Atomistix ToolKit
Atomistix ToolKit
Atomistix ToolKit 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 A/S following the Atomistix bankruptcy....
(ATK) which is the next generation of TranSIESTA-C. ATK also has a Python based interface NanoLanguage
NanoLanguage
NanoLanguage is a scripting interface built on top of the interpreted programming language Python, and is primarily intended for simulation of physical and chemical properties of nanoscale systems.- Introduction :...
and a text file interface.
The methods used in the software products are based primarily on 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...
(DFT) and Non-Equilibrium Green's Function (NEGF) techniques and also all the underlying quantum mechanics
Quantum mechanics
Quantum mechanics, also known as quantum physics or quantum theory, is a branch of physics providing a mathematical description of much of the dual particle-like and wave-like behavior and interactions of energy and matter. It departs from classical mechanics primarily at the atomic and subatomic...
.
See also
- SemiconductorSemiconductorA semiconductor is a material with electrical conductivity due to electron flow intermediate in magnitude between that of a conductor and an insulator. This means a conductivity roughly in the range of 103 to 10−8 siemens per centimeter...
- NanotechnologyNanotechnologyNanotechnology is the study of manipulating matter on an atomic and molecular scale. Generally, nanotechnology deals with developing materials, devices, or other structures possessing at least one dimension sized from 1 to 100 nanometres...
- Molecular modellingMolecular modellingMolecular modelling encompasses all theoretical methods and computational techniques used to model or mimic the behaviour of molecules. The techniques are used in the fields of computational chemistry, computational biology and materials science for studying molecular systems ranging from small...
- Software for molecular modeling