dr hab. inż. Jacek Dziedzic
Media społecznościowe
Kontakt
- jacek.dziedzic@pg.edu.pl
Profesor uczelni
- Instytut Nanotechnologii i Inżynierii Materiałowej
- Wydział Fizyki Technicznej i Matematyki Stosowanej
- Miejsce pracy
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Gmach Główny
pokój 106 otwiera się w nowej karcie - Telefon
- (58) 347 20 95
- jacek.dziedzic@pg.edu.pl
Wybrane publikacje
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The ONETEP linear-scaling density functional theory program
We present an overview of the ONETEP program for linear-scaling density functional theory (DFT) calculations with large basis set (planewave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spatially localized orbitals we call Non-orthogonal Generalized Wannier Functions (NGWFs), expressed in terms of periodic sinc (psinc) functions. During the calculation, both the...
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Advanced Potential Energy Surfaces for Molecular Simulation
Advanced potential energy surfaces are defined as theoretical models that explicitly include many-body effects that transcend the standard fixed-charge, pairwise-additive paradigm typically used in molecular simulation. However, several factors relating to their software implementation have precluded their widespread use in condensed-phase simulations: the computational cost of the theoretical models, a paucity of approximate models...
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Electrostatic interactions in finite systems treated with periodic boundary conditions: Application to linear-scaling density functional theory
We present a comparison of methods for treating the electrostatic interactions of finite, isolated systems within periodic boundary conditions (PBCs), within density functional theory (DFT), with particular emphasis on linear-scaling (LS) DFT. Often, PBCs are not physically realistic but are an unavoidable consequence of the choice of basis set and the efficacy of using Fourier transforms to compute the Hartree potential. In such...
Uzyskane stopnie/tytuły naukowe
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2009-09-04
Nadanie stopnia naukowego
dr inż. Fizyka (Dziedzina nauk fizycznych)
wyświetlono 2388 razy