Publications 2020

 

G. Li Manni, K. Guther, D. Ma and W. Dobrautz
Foundation of Multi-Configurational Quantum Chemistry
Quantum Chemistry and Dynamics of Excited States: Methods and Applications, 133 (2020)

 

M. R. Yang, E. Pahl and J. Brand
Improved walker population control for full configuration interaction quantum Monte Carlo
Journal of Chemical Physics 153, 174103 (2020)

 

O. Weser, L. Freitag, K. Guther, A. Alavi and G. Li Manni
Chemical insights into the electronic structure of Fe(ll) porphyrin using FCIQMC, DMRG and generalized active spaces
International Journal of Quantum Chemistry 121, e26454 (2020)

 

Q. M. Sun, X. Zhang, S. Banerjee, P. Bao, M. Barbry, N. S. Blunt, N. A. Bogdanov, G. H. Booth,
J. Chen, Z. H. Cui, J. J. Eriksen, Y. Gao, S. Guo, J. Hermann, M. R. Hermes, K. Koh, P. Koval,
S. Lehtola, Z. D. Li, J. Z Liu, N. Mardirossian, J. D. McClain, M. Motta, B. Mussard, H. Q. Pham,
A. Pulkin, W. Purwanto, P. J. Robinson, E. Ronca, E. Sayfutyarova, M. Scheurer, H. F. Schurkus,
J. E. T. Smith, C. Sun, S. N. Sun, S. Upadhyay, L. K. Wagner, X. Wang, A. White, J. D. Whitfield,
M. J. Williamson, S. Wouters, J. Yang, J. M. Yu, T. Y Zhu, T. C. Berkelbach, S. Sharma, A. Sokolov and G. K. L. Chan
Recent developments in the PySCF program package
Journal of Chemical Physics 153, 024109 (2020)

 

W. Y. Qian, X. X. Chu, C. Song, Z. Wu, M. Q. Jiao, H. W. Liu, B. Zou, G. Rauhut, D. P. Tew, L. N. Wang and X.  Q. Zeng
Hydrogen-Atom Tunneling in Metaphosphorous Acid
Chemistry - A European Journal 26, 8205-8209 (2020)

 

V. M. Katukuri, N. A. Bogdanov, O. Weser, J. van den Brink and A. Alavi
Electronic correlations and magnetic interactions in infinite-layer NdNi02
Physical Review B 102, 241112 (2020)

 

W. Fang, J. Chen, P. Pedevilla, X. Z. Li, J. O. Richardson and A. Michaelides
Origins of fast diffusion of water dimers on surfaces
Nature Communications 11, 1689 (2020)

 

S. Erfort, M. Tschope, G. Rauhut, X. Q. Zeng and D. P. Tew
Ab initio calculation of rovibrational states for non-degenerate double-well potentials: cis-trans isomerization of HOPO
Journal of Chemical Physics 152, 174306 (2020)

 

S. G. Balasubramani, G. P. Chen, S. Coriani, M. Diedenhofen, M. S. Frank, Y. J. Franzke, F. Furche, R. Grotjahn, M. E. Harding, C. Hättig, A. Hellweg, B. Helmich-Paris, C. Holzer, U. Huniar, M. Kaupp, A. M. Khah, S. K. Khani, T. Müller, F. Mack, B. D. Nguyen, S. M. Parker, E. Perlt, D. Rappoport, K. Reiter, S. Roy, M. Rückert, G. Schmitz, M. Sierka, E. Tapavicza, D. P. Tew, C. van Wüllen, V. K. Voora, F. Weigend, A. Wodynski and J. M. Yu
TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
Journal of Chemical Physics 152, 184107 (2020)

 

H.-H. Lin, L. Maschio, D. Kats, D. Usvyat, T. Heine
Fragment-Based Restricted Active Space Configuration Interaction with
Second-Order Corrections Embedded in Periodic Hartree-Fock Wave Function

J. Chem. Theory Comput. 16, 7100 (2020)

 

J. J. Eriksen, T. A. Anderson, J. E. Deustua, K. Ghanem, D. Hait, M. R. Hoffmann, S. Lee, D. S. Levine, I. Magoulas, J. Shen, N. M. Tubman, K. B. Whaley, E. Xu, Y. Yao, N. Zhang, A. Alavi, G. K.-L. Chan, M. Head-Gordon, W. Liu, P. Piecuch, S. Sharma, S. L. Ten-no, C. J. Umrigar and J. Gauss
The Ground State Electronic Energy of Benzene
J. Phys. Chem. Lett. 2020, 11, 8922-8929

 

K. Ghanem, K. Guther and A. Alavi
The adaptive shift method in full configuration interaction quantum Monte Carlo: Development and applications
J. Chem. Phys. 153, 224115 (2020)

 

J. Chen, N. A. Bogdanov, D. Usvyat, W. Fang, A. Michaelides, and A. Alavi
The color center singlet state of oxygen vacancies in TiO2
J. Chem. Phys. 153, 204704 (2020)

 

P. Jeszenszki, U. Ebling, H. Luo, A. Alavi and J. Brand
Eliminating the wave-function singularity for ultracold atoms by a similarity transformation
Phys. Rev. Research 2, 043270 (2020)

 

K. Guther, R. J. Anderson, N. S. Blunt, N. A. Bogdanov, D. Cleland, N. Dattani, W. Dobrautz,
K. Ghanem, P. Jeszenszki, N. Liebermann, G. Li Manni, A. Y. Lozovoi, H. Luo, D. Ma, F. Merz,
C. Overy, M. Rampp, P.  K. Samantha, L. R. Schwarz, J. J. Shepherd, S. D. Smart, E. Vitale, O. Weser, G. H. Booth and A. Alavi
NECI: N-Electron Configuration Interaction with an emphasis on state-of-the-art stochastic methods
J. Chem. Phys.153, 034107 (2020)

 

E. Vitale, A. Alavi, D. Kats
FCIQMC-Tailored Distinguishable Cluster Approach
J. Chem. Theory Comput. 16 (9), 5621-5634 (2020)

 

H.-J. Werner, P. J. Knowles, F. R. Manby, J. A. Black, K. Doll, A. Heßelmann, D. Kats,
A. Köhn, T. Korona, D. A. Kreplin, Q. Ma, T. F. Miller, A. Mitrushchenkov, K. A. Peterson, I. Polyak, G. Rauhut, M. Sibaev
The Molpro quantum chemistry package
J. Chem. Phys., 152 (14), 144107 (2020)

 

K. Ghanem and E. Koch
Extending the average spectrum method: Grid point sampling and density averaging
Physical Review B 102, 035114 (2020)

 

C. C. Leon, O. Gunnarsson, D. G. de Oteyza, A. Roslawska, P. Merino, A. Grewal, K. Kuhnke and K. Kern
Single photon emission from a plasmonic light source driven by a local field-induced coulomb blockade
ACS Nano 14, 4226-4223 (2020)

 

R. J. Needs, M. D. Towler, N. D. Drummond, P. López Ríos and J. R. Trail
Variational and diffusion quantum Monte Carlo calculations with the CASINO code
The Journal of Chemical Physics 152, 154106 (2020)

 

J. Chen, C. Penschke, A. Alavi and A. Michaelides
Small polarons and the Janus nature of TiO2(110)
Physical Review, B 101, 115402 (2020)

 

K. Ghanem and E. Koch
Average spectrum method for analytic continuation:
Efficient blocked-mode sampling and dependence on the discretization grid

Physical Review B 101, 085111 (2020)

 

G. Li Manni, W. Dobrautz and A. Alavi
Compression of Spin-Adapted Multiconfigurational Wave Functions in Exchange-Coupled Polynuclear Spin Systems
J. Chem. Theory Comput., 16, 4, 2202–2215 (2020)

 

J. G. Vale, S. Calder, N. A. Bogdanov, C. Donnerer, M.Moretti Sala, N. R. Davies, D. Mandrus, J. van den Brink, A. D. Christianson and D. F. McMorrow
Spin and orbital excitations through the metal-to-insulator transition in Cd2Os2O7
probed with high-resolution resonant inelastic x-ray scattering

Physical Review, B 101, 014441 (2020)

 

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