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.
Rudjer Boskovic 16, 1000 Skopje, North Macedonia (MK)
Arhimedova bb, 1000 Skopje, North Macedonia (MK)
Rudjer Boskovic 16, 1000 Skopje, North Macedonia (MK)
https://schrodinger.chem-api.finki.ukim.mk/
TRL8
Bojana
Koteska,
Assistant professor
email: bojana.koteska@finki.ukim.mk
phone: 0038923070377