Schrödinger API

Basic information

Marketing information

Description

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.

Tagline

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

Logo

https://finki.ukim.mk/sites/default/files/logo_10.png

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Classification information

Scientific domain

Natural Sciences

Scientific 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

Management information

Geographical and language availability information

Geographical availability

Europe

Language availability

en

Resource location information

Resource geographic location

Other

Resource owner

First name

Bojana

Last name

Koteska

E-mail

bojana.koteska@finki.ukim.mk

Phone

0038923070377

Position

Assistant professor

Organisation

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

Maturity information

Technology readiness level

TRL8

version: 1.2.1