Schrödinger API

Service for advanced methods for solving of multidimensional time-independent Schrödinger equation.


In many subdisciplines of computational molecular sciences, computational physics, chemistry, biology, materials science, exact treatment and analysis of a wide variety of phenomena has to rely on rigorous quantum description of the underlying processes. Numerous phenomena taking place in the nano-world are inherently quantum in nature. Their description and, more important, quantitative treatment, therefore, requires usage of the apparatus of quantum mechanics. The basic paradigm of today’s “mainstream” quantum mechanics is the Schrödinger equation, which is considered as a “quantum analog” to the famous Newton’s second law equation in classical physics.  The effort required to solve the Schrödinger equation is heavily dependent on the dimensionality and complexity of the problem itself (e.g. the exact form of the Hamiltonian, number of the relevant degrees of freedom of the studied system etc.). Numerous methods have been proposed in the literature to achieve the mentioned aim. However, the available codes are most often user-hostile, the procedures for computation and generation of relevant data are non-standardized, and there is a clear lack of in-depth, thorough comparison of performances of various methods for solving the Schrödinger equation for various purposes. The proposed service will provide user-friendly (as much as possible) computational platforms for solution of time-independent Schrödinger equation, implementing several algorithms that uses the Hermite discrete variable representation technique (DVR) approach.

Resource organization

Resource providers

ON-BOARDED 
...
University Ss. Cyril and Methodius, Faculty of Computer Science and Engineering

Rudjer Boskovic 16, 1000 Skopje, North Macedonia (MK)

ON-BOARDED 
...
University Ss. Cyril and Methodius, Faculty of Natural Science and Mathematics

Arhimedova bb, 1000 Skopje, North Macedonia (MK)

ON-BOARDED 
...
University Ss. Cyril and Methodius, Faculty of Computer Science and Engineering

Rudjer Boskovic 16, 1000 Skopje, North Macedonia (MK)

 THEMATIC
ON-BOARDED 

...

Website

https://schrodinger.chem-api.finki.ukim.mk/

Readiness

TRL8

Domain

Natural Sciences

Subdomain

Chemical Sciences

Category

Development Resources Compute

Subcategory

Job Execution APIs Repository/Gateway

Target users

Research Groups Students Research Projects Researchers Research Organisations Research Networks Research Communities

Access type

Virtual

Access mode

Free

Tags

schrodinger computational chemistry api

Contact

Bojana Koteska, Assistant professor
email: bojana.koteska@finki.ukim.mk
phone: 0038923070377

Helpdesk e-mail

bojana.koteska@finki.ukim.mk

Security contact e-mail

cirt@finki.ukim.mk

The NI4OS-Europe project is funded by the European Commission under the Horizon 2020 European research infrastructures grant agreement no. 857645.