- Home
- Publications
- Publication Search
- Publication Details
Title
Periodic local MP2 method employing orbital specific virtuals
Authors
Keywords
-
Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 143, Issue 10, Pages 102805
Publisher
AIP Publishing
Online
2015-05-22
DOI
10.1063/1.4921301
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Scalable Electron Correlation Methods I.: PNO-LMP2 with Linear Scaling in the Molecular Size and Near-Inverse-Linear Scaling in the Number of Processors
- (2015) Hans-Joachim Werner et al. Journal of Chemical Theory and Computation
- Semiconducting Clathrates Meet Gas Hydrates: Xe24[Sn136]
- (2014) Antti J. Karttunen et al. CHEMISTRY-A EUROPEAN JOURNAL
- Local CC2 response method based on the Laplace transform: Analytic energy gradients for ground and excited states
- (2014) Katrin Ledermüller et al. JOURNAL OF CHEMICAL PHYSICS
- Efficient and accurate treatment of weak pairs in local CCSD(T) calculations. II. Beyond the ring approximation
- (2014) Martin Schütz et al. JOURNAL OF CHEMICAL PHYSICS
- Speeding up local correlation methods
- (2014) Daniel Kats JOURNAL OF CHEMICAL PHYSICS
- Diffraction of helium on MgO(100) surface calculated from first-principles
- (2014) Ruth Martinez-Casado et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Approaching an exact treatment of electronic correlations at solid surfaces: The binding energy of the lowest bound state of helium adsorbed on MgO(100)
- (2014) Ruth Martinez-Casado et al. PHYSICAL REVIEW B
- Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy
- (2014) J. Yang et al. SCIENCE
- Local CC2 response method based on the Laplace transform: Orbital-relaxed first-order properties for excited states
- (2013) Katrin Ledermüller et al. JOURNAL OF CHEMICAL PHYSICS
- Efficient and accurate treatment of weak pairs in local CCSD(T) calculations
- (2013) Oliver Masur et al. JOURNAL OF CHEMICAL PHYSICS
- Linear-scaling explicitly correlated treatment of solids: Periodic local MP2-F12 method
- (2013) Denis Usvyat JOURNAL OF CHEMICAL PHYSICS
- Efficient distance-including integral screening in linear-scaling Møller-Plesset perturbation theory
- (2013) Simon A. Maurer et al. JOURNAL OF CHEMICAL PHYSICS
- Sparse tensor framework for implementation of general local correlation methods
- (2013) Daniel Kats et al. JOURNAL OF CHEMICAL PHYSICS
- Explicitly correlated plane waves: Accelerating convergence in periodic wavefunction expansions
- (2013) Andreas Grüneis et al. JOURNAL OF CHEMICAL PHYSICS
- The orbital-specific virtual local triples correction: OSV-L(T)
- (2013) Martin Schütz et al. JOURNAL OF CHEMICAL PHYSICS
- Natural triple excitations in local coupled cluster calculations with pair natural orbitals
- (2013) Christoph Riplinger et al. JOURNAL OF CHEMICAL PHYSICS
- An efficient and near linear scaling pair natural orbital based local coupled cluster method
- (2013) Christoph Riplinger et al. JOURNAL OF CHEMICAL PHYSICS
- Incrementally Corrected Periodic Local MP2 Calculations: I. The Cohesive Energy of Molecular Crystals
- (2013) Carsten Müller et al. Journal of Chemical Theory and Computation
- Electron Correlation in the Condensed Phase from a Resolution of Identity Approach Based on the Gaussian and Plane Waves Scheme
- (2013) Mauro Del Ben et al. Journal of Chemical Theory and Computation
- Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory
- (2013) Mauro Del Ben et al. Journal of Physical Chemistry Letters
- Stacking in Bulk and Bilayer Hexagonal Boron Nitride
- (2013) Gabriel Constantinescu et al. PHYSICAL REVIEW LETTERS
- Structural Characteristics of Graphane-Type C and BN Nanostructures by Periodic Local MP2 Approach
- (2012) Jukka T. Tanskanen et al. CHEMPHYSCHEM
- Optimization of orbital-specific virtuals in local Møller-Plesset perturbation theory
- (2012) Yuki Kurashige et al. JOURNAL OF CHEMICAL PHYSICS
- Van der Waals interactions between hydrocarbon molecules and zeolites: Periodic calculations at different levels of theory, from density functional theory to the random phase approximation and Møller-Plesset perturbation theory
- (2012) Florian Göltl et al. JOURNAL OF CHEMICAL PHYSICS
- NMR shielding tensors for density fitted local second-order Møller-Plesset perturbation theory using gauge including atomic orbitals
- (2012) Stefan Loibl et al. JOURNAL OF CHEMICAL PHYSICS
- The orbital-specific-virtual local coupled cluster singles and doubles method
- (2012) Jun Yang et al. JOURNAL OF CHEMICAL PHYSICS
- Local explicitly correlated second- and third-order Møller–Plesset perturbation theory with pair natural orbitals
- (2012) Christof Hättig et al. JOURNAL OF CHEMICAL PHYSICS
- Second-Order Møller–Plesset Perturbation Theory in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach
- (2012) Mauro Del Ben et al. Journal of Chemical Theory and Computation
- Towards an exact description of electronic wavefunctions in real solids
- (2012) George H. Booth et al. NATURE
- Comparison of explicitly correlated local coupled-cluster methods with various choices of virtual orbitals
- (2012) Christine Krause et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Cryscor: a program for the post-Hartree–Fock treatment of periodic systems
- (2012) Cesare Pisani et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Geometrical frustration of an argon monolayer adsorbed on the MgO (100) surface: An accurate periodicab initiostudy
- (2012) Denis Usvyat et al. PHYSICAL REVIEW B
- Phase transition in GeF2driven by change of type of intermolecular interaction
- (2012) Denis Usvyat et al. PHYSICAL REVIEW B
- Approaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: The case of LiH
- (2011) Denis Usvyat et al. JOURNAL OF CHEMICAL PHYSICS
- Periodic quantum mechanical simulation of the He–MgO(100) interaction potential
- (2011) R. Martinez-Casado et al. JOURNAL OF CHEMICAL PHYSICS
- Local ab initio methods for calculating optical band gaps in periodic systems. I. Periodic density fitted local configuration interaction singles method for polymers
- (2011) Marco Lorenz et al. JOURNAL OF CHEMICAL PHYSICS
- An explicitly correlated local coupled cluster method for calculations of large molecules close to the basis set limit
- (2011) Thomas B. Adler et al. JOURNAL OF CHEMICAL PHYSICS
- Local orbitals by minimizing powers of the orbital variance
- (2011) Branislav Jansík et al. JOURNAL OF CHEMICAL PHYSICS
- An efficient local coupled cluster method for accurate thermochemistry of large systems
- (2011) Hans-Joachim Werner et al. JOURNAL OF CHEMICAL PHYSICS
- Local explicitly correlated second-order Møller–Plesset perturbation theory with pair natural orbitals
- (2011) David P. Tew et al. JOURNAL OF CHEMICAL PHYSICS
- Tensor factorizations of local second-order Møller–Plesset theory
- (2011) Jun Yang et al. JOURNAL OF CHEMICAL PHYSICS
- Local MP2 with Density Fitting for Periodic Systems: A Parallel Implementation
- (2011) Lorenzo Maschio Journal of Chemical Theory and Computation
- Natural Orbitals for Wave Function Based Correlated Calculations Using a Plane Wave Basis Set
- (2011) Andreas Grüneis et al. Journal of Chemical Theory and Computation
- Periodic ab initio estimates of the dispersive interaction between molecular nitrogen and a monolayer of hexagonal BN
- (2011) M. Halo et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- On the physisorption of water on graphene: a CCSD(T) study
- (2011) Elena Voloshina et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Electron correlation decides the stability of cubic versus hexagonal boron nitride
- (2011) Migen Halo et al. PHYSICAL REVIEW B
- Ab initio study of van der Waals and hydrogen-bonded molecular crystals with a periodic local-MP2 method
- (2010) Lorenzo Maschio et al. CRYSTENGCOMM
- Ionization energies of water from PNO-CI calculations
- (2010) Wilfried Meyer INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Local CC2 response method for triplet states based on Laplace transform: Excitation energies and first-order properties
- (2010) Katrin Freundorfer et al. JOURNAL OF CHEMICAL PHYSICS
- Periodic local Møller–Plesset second order perturbation theory method applied to molecular crystals: Study of solid NH3 and CO2 using extended basis sets
- (2010) Lorenzo Maschio et al. JOURNAL OF CHEMICAL PHYSICS
- Second Order Local Møller-Plesset Perturbation Theory for Periodic Systems: the CRYSCOR Code
- (2010) Denis Usvyat et al. ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
- A multistate local coupled cluster CC2 response method based on the Laplace transform
- (2009) Danylo Kats et al. JOURNAL OF CHEMICAL PHYSICS
- Linear-scaling atomic orbital-based second-order Møller–Plesset perturbation theory by rigorous integral screening criteria
- (2009) Bernd Doser et al. JOURNAL OF CHEMICAL PHYSICS
- Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis
- (2009) Frank Neese et al. JOURNAL OF CHEMICAL PHYSICS
- Second-order Mo̸ller–Plesset perturbation theory applied to extended systems. I. Within the projector-augmented-wave formalism using a plane wave basis set
- (2009) M. Marsman et al. JOURNAL OF CHEMICAL PHYSICS
- Local explicitly correlated second-order perturbation theory for the accurate treatment of large molecules
- (2009) Thomas B. Adler et al. JOURNAL OF CHEMICAL PHYSICS
- Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method
- (2009) Frank Neese et al. JOURNAL OF CHEMICAL PHYSICS
- Eliminating the domain error in local explicitly correlated second-order Møller–Plesset perturbation theory
- (2008) Hans-Joachim Werner JOURNAL OF CHEMICAL PHYSICS
- Linear scaling multireference singles and doubles configuration interaction
- (2008) Tsz S. Chwee et al. JOURNAL OF CHEMICAL PHYSICS
- Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications
- (2008) Cesare Pisani et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- On the use of the Laplace transform in local correlation methods
- (2008) Danylo Kats et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Fitting of local densities in periodic systems
- (2008) Lorenzo Maschio et al. PHYSICAL REVIEW B
Discover Peeref hubs
Discuss science. Find collaborators. Network.
Join a conversationBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started