calque

Workshops

Quantum-chemistry methods for materials science

November 8, 2017 to November 10, 2017
Location : CECAM-HQ-EPFL, Lausanne, Switzerland
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MP2, RPA and GW within the Gaussian and Plane Waves Method

Juerg Hutter
Department of Chemistry University of Zurich

Abstract

New developments in the electronic structure code CP2K have been implemented for large scale simulations using wavefunction correlation methods [1]. The focus was on
MP2, RPA and GW methods for periodic systems with gamma-point sampling. Resolution-of-the-identity (RI) with a Coulomb metric is used together with canonical orbitals and all necessary periodic two-electron Coulomb integrals with two and three orbital indices are calculated using the Gaussian and plane waves approach [1,5].
Forces and stress tensor have been derived for the MP2 method [3] and MP2 and RPA methods have been used in Monte Carlo and molecular dynamics simulations of water at ambient conditions[4]. These correlation methods can be combined with accelerated Hartree-Fock calculations using the auxiliary density matrix approach (ADMM)[2]. Additional improvements in efficiency were achieved by using semi-analytic Ewald integral calculations for Gaussian basis sets [6]. Reduced scaling approaches based on overlap metric RI and imaginary time integration was recently implemented for RPA and GW methods[6]. Together with their also reduced memory footprint, these new methods allow the calculation of systems with 1000's of atoms at the RPA and GW level.



References

[1] M Del Ben, J Hutter, J VandeVondele, J. Chem. Theory and Comp. 9, 2654 (2012)
[2] M Guidon, J Hutter, J VandeVondele, J. Chem. Theory and Comp. 6, 2348 (2010)
[3] M Del Ben, J Hutter, J VandeVondele, J. Chem. Phys. 143, 102803 (2015)
[4] M Del Ben, J Hutter, J VandeVondele, J. Chem. Phys. 143, 054506 (2015)
[5] J Wilhelm, M Del Ben, J Hutter, J. Chem. Theory and Comp. 12, 3623 (2016)
[6] J Wilhelm, P Seewald, M Del Ben, J Hutter, J. Chem. Theory and Comp. 12, 5851 (2016)