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The last 5 uploaded publications
Full Configuration Interaction Quantum Monte Carlo and Diffusion Monte Carlo: A Comparative Study of the 3D Homogeneous Electron Gas
James J. Shepherd, Pablo L 'opez R 'Ios, R. J. Needs, N. D. Drummond, Jennifer A. F. Mohr, George H. Booth, Andreas Gr uneis, Kresse Georg, Ali Alavi (2013). Full Configuration Interaction Quantum Monte Carlo and Diffusion Monte Carlo: A Comparative Study of the 3D Homogeneous Electron Gas. Bulletin of the American Physical Society, 2013
Article169 days agoTowards an exact description of electronic wavefunctions in real solids
George H. Booth, Andreas Grüneis, Kresse Georg, Ali Alavi (2012). Towards an exact description of electronic wavefunctions in real solids. Nature, 493(7432), pp. 365-370, DOI: 10.1038/nature11770.
Article179 days agoNatural Orbitals for Wave Function Based Correlated Calculations Using a Plane Wave Basis Set
Andreas Grüneis, George H. Booth, Martijn Marsman, James S. Spencer, Ali Alavi, Kresse Georg (2011). Natural Orbitals for Wave Function Based Correlated Calculations Using a Plane Wave Basis Set. Journal of Chemical Theory and Computation, 7(9), pp. 2780-2785, DOI: 10.1021/ct200263g.
Article179 days agoConvergence of many-body wave-function expansions using a plane-wave basis: From homogeneous electron gas to solid state systems
James J. Shepherd, Andreas Grüneis, George H. Booth, Kresse Georg, Ali Alavi (2012). Convergence of many-body wave-function expansions using a plane-wave basis: From homogeneous electron gas to solid state systems. Physical Review B, 86(3), DOI: 10.1103/physrevb.86.035111.
Article179 days agoStochastic and low-scaling techniques: general discussion
Ali Alavi, Marcus T. Allen, Kemal Atalar, Timothy C. Berkelbach, George H. Booth, Hugh G. A. Burton, Garnet Kin‐Lic Chan, Luca Craciunescu, Don Danilov, Werner Dobrautz, Francesco A. Evangelista, Maria-Andreea Filip, Emmanuel Giner, Gabriel Greene‐Diniz, Andreas Grüneis, Yang Guo, Gaurav Harsha, Basil Ibrahim, Venkat Kapil, Daniel Kats, Peter J. Knowles, Marie-Bernadette Lepetit, Ke Liao, Giovanni Li Manni, Pierre‐François Loos, E. A. Magnusson, Antoine Marie, Carlos Mejuto-Zaera, Frank Neese, Arman Nejad, Verena A. Neufeld, Katarzyna Pernal, Felix Plasser, Andrew W. Prentice, Visagan Ravindran, Umatur Rehman, Markus Reiher, Christian Schilling, Gustavo E. Scuseria, James Shee, Benjamin X. Shi, Kalman Szenes, David P. Tew, Alex J. W. Thom, Zikuan Wang, Dominika Zgid, Andrew X. Zhu, Martijn A. Zwijnenburg (2024). Stochastic and low-scaling techniques: general discussion. Faraday Discussions, DOI: 10.1039/d4fd90042a.
Article170 days ago