Projects / Programmes
Algorithms development for combined quantum/classical simulations
| Code |
Science |
Field |
Subfield |
| 1.07.00 |
Natural sciences and mathematics |
Computer intensive methods and applications |
|
| Code |
Science |
Field |
| P170 |
Natural sciences and mathematics |
Computer science, numerical analysis, systems, control |
| P190 |
Natural sciences and mathematics |
Mathematical and general theoretical physics, classical mechanics, quantum mechanics, relativity, gravitation, statistical physics, thermodynamics |
ab-initio molecular dynamics, real space grids, density functional theory, one-electron Green's functions, linear scaling, molecular dynamics, proton transfer, quantum dynamics, beyond Born-Oppenheimer approximation, sympectic algorithms, simulations
Researchers (2)
| no. |
Code |
Name and surname |
Research area |
Role |
Period |
No. of publicationsNo. of publications |
| 1. |
00035 |
PhD Dušan Hadži |
Chemistry |
Researcher |
2002 - 2004 |
644 |
| 2. |
13627 |
PhD Franci Merzel |
Computer intensive methods and applications |
Head |
2002 - 2004 |
209 |
Organisations (1)
| no. |
Code |
Research organisation |
City |
Registration number |
No. of publicationsNo. of publications |
| 1. |
0104 |
National Institute of Chemistry |
Ljubljana |
5051592000 |
21,007 |
Abstract
The aim of the proposed work is to provide new algorithms for ab-initio simulations of various molecular systems where both, the electronic and nuclear motions are taken into account. The combination of classical description of nuclear dynamics and quantum description of electronic structure within density functional theory is based on the methodology that was introduced by Car and Parinello (CP). The CP formulation involves plane-wave expansions for wavefunctions and potentials and is best suited when the atoms can be represented by weak pseudopotentials. We propose an alternative approach to CP which employs one-electron Green's functions (GF) represented on real-space multigrids allowing an effective treatment of cases where strong potentials are encountered. As shown in our previous research, formulation of electronic structure problem by means of the GFs allows a splitting of the molecule into the coupled atomic subsystems providing an effective linear scaling of computational costs in terms of the number of atoms involved in the system. The GFs involved are represented on the nonuniform spherical grids. In order to increase the computational efficiency, the adaptive mesh refinements and coordinate transformations are employed to gain resolution in local regions of space. The time integration of dynamical equations will be provided by the symplectic methods. The GF framework is well suited also for the extension to problems where quantum effects of nuclei become essential. We will use these approaches to elucidate the processes in systems with strong hydrogen bonds where an adequate description of the proton transfer is required and for the description of structural phase transitions in hydrogen-bonded molecular crystals.
