Journal Article10.1002/JCC.20361
Parallelization of the deMon2k code.
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TL;DR: It is shown that geometry optimizations of systems with more than 8000 basis functions are feasible on cluster architectures.
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Abstract: The parallelization of the LCGTO-KS-DFT code deMon2k is presented. The parallelization of the three- center electron repulsion integrals, the numerical integration using a direct gnd algorithm and the matrix multiplication and diagonalization are described. The efficiency of the parallelization is analyzed by selected benchmark calculations. It , is shown that geometry optimizations of systems with more than 8000 basis functions are feasible on cluster architectures.
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Citations
Robust and Efficient Constrained DFT Molecular Dynamics Approach for Biochemical Modeling.
TL;DR: This article takes advantage of the possibility to express atomic densities in terms of linear combination of Hermite Gaussian functions to improve the computation of the cDFT integration weights within the Hirshfeld and Voronoi deformation density electronic population approaches.
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First-Principle Calculations of Large Fullerenes.
TL;DR: This first systematic study on these large fullerenes based on nonsymmetry adapted first-principle calculations demonstrates the capability of DFT calculations for energy and structure computations of large scale structures without any symmetry constraint.
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Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review
Aurélien de la Lande,Aurelio Alvarez-Ibarra,Karim Hasnaoui,Fabien Cailliez,Xiaojing Wu,Xiaojing Wu,Tzonka Mineva,Jérôme Cuny,Patrizia Calaminici,Luis López-Sosa,Gerald Geudtner,Isabelle Navizet,Cristina Garcia Iriepa,Dennis R. Salahub,Dennis R. Salahub,Andreas M. Köster +15 more
TL;DR: The framework implemented in the deMon2k program is reviewed, including the most recently implemented options (link atoms, implicit continuum for remote environments, metadynamics, etc.), together with six applicative examples.
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Sodalite cages of EMT zeolite confined neutral molecular-like silver clusters
Biao Dong,Biao Dong,Richard Retoux,Vincent De Waele,Sandro Giuseppe Chiodo,Tzonka Mineva,Julien Cardin,Svetlana Mintova +7 more
TL;DR: In this paper, stable luminescent silver clusters in nanosized EMT zeolite suspension were prepared and directly observed with high-resolution transmission electron microscopy (HRTEM).
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Time-dependent auxiliary density perturbation theory.
TL;DR: The recently developed auxiliary density perturbation theory is extended to time-dependent perturbations and a noniterative alternative to the corresponding coupled perturbed Kohn-Sham method is formulated.
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References
Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
Inhomogeneous Electron Gas
P. C. Hohenberg,Walter Kohn +1 more
TL;DR: In this article, the ground state of an interacting electron gas in an external potential was investigated and it was proved that there exists a universal functional of the density, called F[n(mathrm{r})], independent of the potential of the electron gas.
49.6K
Inhomogeneous Electron Gas
A. K. Rajagopal,Joseph Callaway +1 more
TL;DR: In this paper, the ground state energy of a system of interacting electrons is expressed as a functional function of the current density of the system, and a spin-dependent term which leads, in the nonrelativistic limit, to a local potential which is also spin dependent.
22.2K
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
TL;DR: The authors assess various approximate forms for the correlation energy per particle of the spin-polarized homogeneous electron gas that have frequently been used in applications of the local spin density a...