Novel Algorithms/High Performance Computing Arising in Molecular Electronic Structure Theory
A special issue of Computation (ISSN 2079-3197). This special issue belongs to the section "Computational Chemistry".
Deadline for manuscript submissions: closed (30 June 2019) | Viewed by 266
Special Issue Editors
Interests: electronic structure theory; multireference perturbation theory; embedding; excited electronic states; strong correlation
Special Issues, Collections and Topics in MDPI journals
Interests: software architecture; model based engineering of adaptive systems; applied petri nets; cybersecurity
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
This Special Issue will consist of manuscripts describing recent advances in the understanding and prediction of the electronic structures of molecules. Many of these advances are concurrent with the development of new algorithms and deployment of existing algorithms on new architecture. Manuscripts that describe new methods for strong correlation in molecules (or molecular fragments) that avoid the steep factorial scaling of fully variational methods are particularly encouraged (e.g., stochastic models). The Special Issue is expected to include submissions on molecular properties, including relativistic effects and the practicable inclusion of quantum electrodynamics (QED). Many of the new developments make extensive use of GPUs and other architectural advances in computers.
Prof. Mark R. Hoffmann
Prof. Dr. Hassan Reza
Guest Editors
Manuscript Submission Information
Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.
Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Computation is an international peer-reviewed open access monthly journal published by MDPI.
Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 1800 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.
Keywords
- electron correlation
- entanglement
- electronic excitations
- relativistic effects
- embedding
