We investigate the interaction of intense light with matter: extreme conditions within a medium lead to the generation of remarkable bursts of rainbow light. Intense light can also induce an effective flow in the medium that can be used to create artificial event horizons and study spacetime geometries inspired by general relativity. Answering these questions leads to discoveries at the overlap between laser physics, quantum field theory, general relativity and photonic technologies.
On October 7, 1885, Danish physicist and Nobel Laureate Niels Bohr was born. Bohr made foundational contributions to understanding atomic structure and quantum mechanics, for which he received the Nobel Prize in Physics in 1922.
On August 8, 1902, English theoretical physicist Paul Adrien Maurice Dirac was born. Dirac is best known for his fundamental contributions to the early development of both quantum mechanics and quantum electrodynamics.
On May 16, 1960, American physicist Theodore Maiman presents the world's first operating laser at Hughes Research Laboratories, Malibu, California. Today, lasers are present everywhere, ranging from common consumer devices such as DVD players, laser printers, and barcode scanners to professional laser devices for surgery and various other skin treatments, or in industry for cutting and welding materials. Actually, it was Albert Einstein, who has laid the theoretical foundations for the laser in his 1917 paper Zur Quantentheorie der Strahlung (On the Quantum Theory of Radiation).
SAPT is a collection of computer codes designed to implement the many-body (body = electron) version of Symmetry-Adapted Perturbation Theory for intermolecular interactions. This code has been extensively used in studies of intermolecular forces. For a description of SAPT see: B. Jeziorski, R. Moszynski, and K. Szalewicz “Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes”, Chem. Rev. 94, 1887-1930 (1994).
Project summary
ESTEST (es-test) is a framework to facilitate the verification and comparison of Electronic Structure codes like Qbox, Quantum Espresso, Siesta, ABINIT, and The Exciting Code. The ESTEST framework consists of three components: automated input/output handling; translation to unified-representation (UR) XML format tools; rich web interface.
MOPAC (Molecular Orbital PACkage) is a semiempirical quantum chemistry program based on Dewar and Thiel's NDDO approximation. Available at this site are the open source version (OpenMOPAC) and information on the commerical version.
This site contains details of various point-group symmetries, their inter-relations and specific information regarding dipole-transition selection rules.
cclib is an open source library, written in Python, for parsing and interpreting the results of computational chemistry packages. The current version parses output files from ADF, GAMESS (US), GAMESS-UK, Gaussian, Jaguar, Molpro, ORCA and Firefly.
Molden is a package for displaying Molecular Density from the Ab Initio packages GAMESS-UK , GAMESS-US and GAUSSIAN and the Semi-Empirical packages Mopac/Ampac, it also supports a number of other programs via the Molden Format. Molden reads all the required information from the GAMESS / GAUSSIAN outputfile. Molden is capable of displaying Molecular Orbitals, the electron density and the Molecular minus Atomic density.
Gabedit is a graphical user interface to computational chemistry packages like Gamess-US, Gaussian, Molcas, Molpro, MPQC, OpenMopac, Orca, PCGamess, Q-Chem and DALTON.
A page run by the center for computational studies of electronic structure and spectroscopy of open-shell and electronically excited species. Links to educational material on quantum chemistry, a forum, and free software are found here.
The Computational Chemistry Comparison and Benchmark Database (CCCBDB) contains links to experimental and computational thermochemical data for a selected set of gas-phase atoms and molecules as well as tools for comparing experimental and computational ideal-gas thermochemical properties.
The Quantum Chemistry Literature DataBase (QCLDB) is a database of those papers published after 1978 which treat ab initio calculations of atomic and molecular electronic structure. From about thirty core journals they are collected, surveyed, and given proper tags revealing the content and essence of the paper by the group of young Japanese quantum chemists. Those theoretical works even without reporting any computational results are also collected which are judged to have significant relevance to ab initio calculations, while no semi-empirical calculations are included. QCLDB is finally edited and copyrighted by Quantum Chemistry DataBase Group (QCDBG).
PyQuante is an open-source suite of programs for developing quantum chemistry methods. The program is written in the Python programming language, but has many "rate-determining" modules also written in C for speed.
NWChem is an electronic structure package that features MC-SCF, MPn, CC, CI, and DFT methods. Properties, solvation models, QM/MM, and MD simulations are also possible.
GAMESS-US is a full-featured electronic structure software package with MC-SCF, CC, DFT, and CI wave functions. QM/MM, FMO, solvation, and MD calculations are also possible.
COLUMBUS is a collection of programs for high-level ab initio molecular electronic structure calculations. The programs are designed primarily for extended multi-reference (MR) calculations on electronic ground and excited states of atoms and molecules.
A database containing many publicly available Gaussian basis sets for quantum chemistry calculations, including literature references. The basis sets can be displayed in input formats suitable for a number of quantum chemistry programs.
The field of Quantum Information Science is the most challenging and hot topic among all branches of science. This field is also quite interdisciplinary in character, and people from quantum theory, computer science, mathematics, information theory, condensed matter physics, many-body physics and many more have been actively involved to understand implications of quantum mechanics in information processing.
Open Journal of Physical Chemistry (OJPC) is an international journal dedicated to the latest advancement of physical chemistry. The goal of this journal is to provide a platform for scientists and academicians all over the world to promote, share, and discuss various new issues and developments in different areas of physical chemistry.
A technique for studying disorder in quantum systems is able to spot significant patterns in large data sets such as web pages, and may be adaptable to
Semantic Vector Products: Some Initial Investigations. Dominic Widdows. To appear in Second AAAI Symposium on Quantum Interaction, Oxford, 26th – 28th March 2008.
