How to cite WEST?


Large Scale GW calculations
M. Govoni and G. Galli
J. Chem. Theory Comput. 11, 2680-2696 (2015).  (     )



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Papers using and citing WEST

Performance and Self-Consistency of the Generalized Dielectric Dependent Hybrid Functional
N. Brawand, M. Govoni, M. Vörös, and G. Galli
J. Chem. Theory Comput. Article ASAP (2017).


Electronic Structure of Aqueous Solutions: Bridging the Gap Between Theory and Experiments
Tuan Anh Pham, Marco Govoni, Robert Seidel, Stephen E. Bradforth, Eric Schwegler, and Giulia Galli
Science Advances, Accepted (2017).


Generalization of dielectric dependent hybrid functionals to finite systems
N. Brawand, M. Vörös, M. Govoni, and G. Galli
Phys. Rev. X 6, 041002 (2016).


Implementation and Validation of Fully-Relativistic GW Calculations: Spin-Orbit Coupling in Molecules, Nanocrystals and Solids
P. Scherpelz, M. Govoni, I. Hamada, and G. Galli
J. Chem. Theory Comput. 12, 3523 (2016).


Photoelectron spectra of aqueous solutions from first principles
A. P. Gaiduk, M. Govoni, R. Seidel, J. Skone, B. Winter, and G. Galli
J. Am. Chem. Soc. Commun. 138, 6912 (2016).


Nonempirical range-separated hybrid functionals for solids and molecules
J. Skone, M. Govoni, and G. Galli
Phys. Rev. B 93, 235106 (2016).


Designing defect spins for wafer-scale quantum technologies
W. F. Koehla, H. Seo, G. Galli, and D. D. Awschalom
MRS Bullettin 40, 1146 (2015).


Design of defect spins in piezoelectric aluminum nitride for solid-state hybrid quantum technologies
H. Seo, M. Govoni, and G. Galli
Sci. Rep. 6, 20803 (2016).


Electronic Energy Levels and Band Alignment for Aqueous Phenol and Phenolate from First Principles
D. Opalka, T.A. Pham, G. Galli, and M. Sprik
J. Phys. Chem. B 11, 9651 (2015).


Communication: A novel implementation to compute MP2 correlation energies without basis set superposition errors and complete basis set extrapolation
A. Dixit, J. Claudot, S. Lebègue, and D. Rocca
J. Chem. Phys. 146, 211102 (2017).


Charge Transport in Nanostructured Materials: Implementation and Verification of Constrained Density Functional Theory
M. Goldey, N. Brawand, M. Vörös, and G. Galli
J. Chem. Theory Comput. 13, 2581 (2017).


Examining the Effect of Exchange-Correlation Approximations in First-Principles Dynamics Simulation of Interfacial Charge Transfer
L. Li, J. Wong, and Y. Kanai
J. Chem. Theory Comput. 13, 2634 (2017).


First-principles electrostatic potentials for reliable alignment at interfaces and defects
R. Sundararaman, and Y. Ping
J. Chem. Phys. 146, 104109 (2017).


Determination of geometric and electronic structures of organic crystals from first principles: Role of the molecular configuration on the electronic structure
S. Yanagisawa, and I. Hamada
J. Appl. Phys. 121, 045501 (2017).


Modelling heterogeneous interfaces for solar water splitting
T.A. Pham, Y. Ping, and G. Galli
Nature Mat. 16, 401 (2017).


The Solvation Structure of Lithium Ions in an Ether Based Electrolyte Solution from First-Principles Molecular Dynamics
M. Callsen, K. Sodeyama, Z. Futera, Y. Tateyama, and I. Hamada
J. Phys. Chem. B 121, 180 (2017).


GW100: A Plane Wave Perspective for Small Molecules
E. Maggio, P. Liu, M.J. van Setten, and G. Kresse
J. Chem. Theory Comput. 13, 635 (2017).


Sn-doped CdTe as promising intermediate-band photovoltaic material
M.A. Flores, E. Menéndez-Proupin, W. Orellana, and J.L. Peña
J. Phys. D: Appl. Phys. 50, 035501 (2017).


Optimized virtual orbital subspace for faster GW calculations in localized basis
F. Bruneval
J. Chem. Phys. 145, 234110 (2016).


Speeding up GW Calculations to Meet the Challenge of Large Scale Quasiparticle Predictions
W. Gao, W. Xia, X. Gao, and P. Zhang
Sci. Rep. 6, 36849 (2016).


Theoretical predictions on efficiency of bi-exciton formation and dissociation in chiral carbon nanotubes
A. Kryjevski, B. Gifford, S. Kilina, and D. Kilin
J. Chem. Phys. 145, 154112 (2016).


Structure and dynamics of aqueous solutions from PBE-based first-principles molecular dynamics simulations
T.A. Pham, T. Ogitsu, E.Y. Lau, and E. Schwegler
J. Chem. Phys. 145, 154501 (2016).


Modeling Liquid Photoemission Spectra: Path-Integral Molecular Dynamics Combined with Tuned Range-Separated Hybrid Functionals
D. Hollas, E. Muchová, and P. Slavíček
J. Chem. Theory Comput. 12, 5009 (2016).


Benchmark of GW Approaches for the GW100 Test Set
F. Caruso, M. Dauth, M.J. van Setten, and P. Rinke
J. Chem. Theory Comput. 12, 5076 (2016).


Improving the accuracy of ground-state correlation energies within a plane-wave basis set: The electron-hole exchange kernel
A. Dixit, J.G. Ángyán, and D. Rocca
J. Chem. Phys. 145, 104105 (2016).


Red and blue shift of liquid water’s excited states: A many body perturbation study
V. Ziaei, and T. Bredow
J. Chem. Phys. 145, 064508 (2016).


First-principles DFT + GW study of the Te antisite in CdTe
M.A. Flores, W. Orellana, E. Menéndez-Proupin
Comput. Mat. Sci. 125, 176 (2016).


Perspective: Kohn-Sham density functional theory descending a staircase
H.S. Yu, S.L. Li, and D.G. Truhlar
J. Chem. Phys. 145, 130901 (2016).


MOLGW 1: Many-body perturbation theory software for atoms, molecules, and clusters
F. Bruneval, T. Rangel, S. M. Hamed, M. Shao, C. Yang, and J. B. Neaton
Comput. Phys. Commun. 208, 149 (2016).


Combining the Many-Body GW Formalism with Classical Polarizable Models: Insights on the Electronic Structure of Molecular Solids
J. Li, G. D'Avino, I. Duchemin, D. Beljonne, and X. Blase
J. Phys. Chem. Lett. 7, 2814 (2016).


GW in the Gaussian and Plane Waves Scheme with Application to Linear Acenes
J. Wilhelm, M. Del Ben, and J. Hutter
J. Chem. Theory Comput. 12, 3623 (2016).


First-principles DFT + GW study of oxygen-doped CdTe
M. A. Flores, W. Orellana, and E. Menendez-Proupin
Phys. Rev. B 93, 184103 (2016).


Ionization Energies, Electron Affinities, and Polarization Energies of Organic Molecular Crystals: Quantitative Estimations from a Polarizable Continuum Model (PCM)–Tuned Range-Separated Density Functional Approach
H. Sun, S. Ryno, C. Zhong, M. K. Ravva, Z. Sun, T. Körzdörfer, and J.-L. Bredas
J. Chem. Theory Comput. 12 2906 (2016).


Computer Calculations across Time and Length Scales in Photovoltaic Solar Cells
M. Bernardi and J. C. Grossman
Energy Environ. Sci, Advance Article (2016).


GW method and Bethe–Salpeter equation for calculating electronic excitations
X. Leng, F. Jin, M. Wei, and Y. Ma
WIREs Comput. Mol. Sci. (2016)


Combining the GW formalism with the polarizable continuum model: A state-specific non-equilibrium approachs
I. Duchemin, D. Jacquemin, and X. Blase
J. Chem. Phys. 144, 164106 (2016)


Evaluating the GW Approximation with CCSD(T) for Charged Excitations Across the Oligoacenes
T. Rangel, S. M. Hamed, F. Bruneval, and J. B. Neaton
J. Chem. Theory Comput. 12, 2834 (2016)


Quantitative Estimation of Exciton Binding Energy of Polythiophene-Derived Polymers Using Polarizable Continuum Model Tuned Range-Separated Density Functional
H. Sun, Z. Hu, C. Zhong, S. Zhang, and Z. Sun
J. Phys. Chem. C 120, 8048 (2016).


Efficient Temperature-Dependent Green’s Function Methods for Realistic Systems: Using Cubic Spline Interpolation to Approximate Matsubara Green’s Functions
A. A. Kananenka, A. R. Welden, T. N. Lan, E. Gull, and D. Zgid
J. Chem. Theory Comput. 12, 2250 (2016).


Structural and excited-state properties of oligoacene crystals from first principles
T. Rangel, K. Berland, S. Sharifzadeh, F. Brown-Altvater, K. Lee, P. Hyldgaard, L. Kronik, and J.B. Neaton
Phys. Rev. B 93, 115206 (2016).


First-principles calculations of electronic coupling effects in silicon nanocrystals: Influence on near band-edge states and on carrier multiplication processes
I. Marri, M. Govoni, and S. Ossicini
Sol. Energ. Mat. Sol. C. 145, 162 (2016).


Enhanced multiple exciton generation in amorphous silicon nanowires and films
A. Kryjevski, and D. Kilin
Mol. Physics 114, 365 (2016).


GW and Bethe-Salpeter study of small water clusters
Xavier Blase, Paul Boulanger, Fabien Bruneval, Marivi Fernandez-Serra, and Ivan Duchemin
J. Chem. Phys. 144, 034109 (2016).


Early stages of the Schottky barrier formation in submonolayer Pt on SrTiO3 (001)
H. Seo, and A. A. Demkov
Phys. Rev. B 92, 245301 (2015).


Combining 2d-Periodic Quantum Chemistry with Molecular Force Fields: A Novel QM/MM Procedure for the Treatment of Solid-State Surfaces and Interfaces
T. S. Hofer, and A. O. Tirler
J. Chem. Theory Comput. 11, 5873 (2015).


Methods of Photoelectrode Characterization with High Spatial and Temporal Resolution
D.V. Esposito, J.B. Baxter, J. John, N.S. Lewis, T.P. Moffat, T. Ogitsu, G.D. O’Neil, T.A. Pham, A. Alec Talin, J.M. Velazquez, and B.C. Wood
Energy Environ. Sci. 8, 2863 (2015).