Publications 2017

 

N. S. Blunt, G. H. Booth and Ali Alavi
Density matrices in full configuration interaction quantum Monte Carlo: Excited states, transition dipole moments, and parallel distribution
J. Chem. Phys. 146, 244105 (2017)

 

N. A Bogdanov, V. Bisogni, R. Kraus, C. Monney, K. Zhou, T. Schmitt, J. Geck, A. O. Mitrushchenkov, H. Stoll, J. v. d. Brink and L. Hozoi
Orbital breathing effects in the computation of x-ray d-ion spectra in solids by ab initio wave-function-based methods
J. Phys.: Condens. Matter. 29 035502 (2017)

 

L. Gagliardi, D. Truhlar, G. Li Manni, R. Carlson, C. Hoyer, J. Bao
Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems
Accounts of Chemical Research 50, 66-73 (2017)

 

E. Giner, C. Angeli, Y. Garniron, A. Scemama, J.-P. Malrieu
A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves
The Journal of Chemical Physics 146, 224108 (2017)

 

E. Giner, C. Angeli, A. Scemama, J.-P. Malrieu
Orthogonal Valence Bond Hamiltonians incorporating dynamical correlation effects
Computational and Theoretical Chemistry 1116, 134-140 (2017)

 

E. Giner, L. Tenti, C. Angeli, N. Ferré
Computation of the Isotropic Hyperfine Coupling Constant: Efficiency and Insights from a New Approach Based on Wave Function Theory
Journal of Chemical Theory and Computation 13, 475-487 (2017)

 

Ch. Große, P. Merino, A. Rosławska, O. Gunnarsson, K. Kuhnke, K. Kern
Submolecular Electroluminescence Mapping of Organic Semiconductors
ACS Nano 11, 1230-1237 (2017)

 

J. Grossi,  D. Kooi, K. Giesbertz, M. Seidl, A. Cohen, P. Mori-Sanchez, P. Gori-Giorgi
Fermionic Statistics in the Strongly Correlated Limit of Density Functional Theory
Journal of Chemical Theory and Computation 13, 6089-6100 (2017)

 

O. Gunnarsson, G. Rohringer, T. Schäfer, G. Sangiovanni, A. Toschi
Breakdown of Traditional Many-Body Theories for Correlated Electron
Physical Review Letters 119, 056402 (2017)

 

G. Jeanmairet, S. Sharma, A. Alavi
Stochastic multi-reference perturbation theory with application to the linearized coupled cluster method
The Journal Journal of Chemical Physics 146, 044107 (2017)

 

L. R. Schwarz, A. Alavi, G.H. Booth
Projector Quantum Monte Carlo Method for Nonlinear Wave Functions
Physical Review Letters 118, 176403 (2017)

S. Sharma, A.A. Holmes, G. Jeanmairet, A. Alavi, C.J. Umrigar
Semistochastic Heat-Bath Configuration Interaction Method:
Selected Configuration Interaction with Semistochastic Perturbation Theory

Journal of Chemical Theory and Computation 13, 1595-1604 (2017)

 

S. Sharma, G. Knizia, S. Guo, A. Alavi
Combining Internally Contracted States and Matrix Product States To Perform Multireference Perturbation Theory
Journal of Chemical Theory and Computation 13, 488-498 (2017)

 

L. Tenti, E. Giner, J.-P. Malrieu, C. Angeli
Strongly localized approaches for delocalized systems. I. Ground state of linear polyenes
Computational and Theoretical Chemistry 1116, 102-111 (2017)
 

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