skip to content
 

Tips on using this search form

  • All search terms are case-insensitive
  • If you specify more than one search option (e.g. you search for both "Authors" and "Paper title") then the publications returned will be those that match all of your search terms
  • To reset the search form, click here
  • Currently displaying 41 - 60 of 60 publications
Holomorphic Hartree–Fock Theory: An Inherently Multireference Approach
HGA Burton, AJW Thom
– Journal of Chemical Theory and Computation
(2015)
12,
167
Minimising biases in full configuration interaction quantum Monte Carlo
WA Vigor, JS Spencer, MJ Bearpark, AJW Thom
– J Chem Phys
(2015)
142,
104101
EXTRA: Towards an Efficient Open Platform for Reconfigurable High Performance Computing
CB Ciobanu, AL Varbanescu, D Pnevmatikatos, G Charitopoulos, X Niu, W Luk, MD Santambrogio, D Sciuto, MA Kadi, M Huebner, T Becker, G Gaydadjiev, A Brokalakis, A Nikitakis, AJW Thom, E Vansteenkiste, D Stroobandt
– Proceedings - IEEE 18th International Conference on Computational Science and Engineering, CSE 2015
(2015)
339
Open-Source Development Experiences in Scientific Software: The HANDE Quantum Monte Carlo Project
JS Spencer, NS Blunt, WA Vigor, FD Malone, WMC Foulkes, JJ Shepherd, AJW Thom
– Journal of Open Research Software
(2015)
3,
9
Holomorphic Hartree–Fock Theory and Configuration Interaction
HG Hiscock, AJW Thom
– Journal of Chemical Theory and Computation
(2014)
10,
4795
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, AW Lange, A Behn, J Deng, X Feng, D Ghosh, M Goldey, PR Horn, LD Jacobson, I Kaliman, RZ Khaliullin, T Kus̈, A Landau, J Liu, EI Proynov, YM Rhee, RM Richard, MA Rohrdanz, RP Steele, EJ Sundstrom, HL Woodcock, PM Zimmerman, D Zuev, B Albrecht, E Alguire, B Austin, GJO Beran, YA Bernard, E Berquist, K Brandhorst, KB Bravaya, ST Brown, D Casanova, CM Chang, Y Chen, SH Chien, KD Closser, DL Crittenden, M Diedenhofen, RA Distasio, H Do, AD Dutoi, RG Edgar, S Fatehi, L Fusti-Molnar, A Ghysels, A Golubeva-Zadorozhnaya, J Gomes, MWD Hanson-Heine, PHP Harbach, AW Hauser, EG Hohenstein, ZC Holden, TC Jagau, H Ji, B Kaduk, K Khistyaev, J Kim, J Kim, RA King, P Klunzinger, D Kosenkov, T Kowalczyk, CM Krauter, KU Lao, AD Laurent, KV Lawler, SV Levchenko, CY Lin, F Liu, E Livshits, RC Lochan, A Luenser, P Manohar, SF Manzer, SP Mao, N Mardirossian, AV Marenich, SA Maurer, NJ Mayhall, E Neuscamman, CM Oana, R Olivares-Amaya, DP Oneill, JA Parkhill, TM Perrine, R Peverati, A Prociuk, DR Rehn, E Rosta, NJ Russ, SM Sharada, S Sharma, DW Small, A Sodt
– Molecular Physics
(2014)
113,
184
Choosing RASSCF orbital active spaces for multiple electronic states
F Krausbeck, D Mendive-Tapia, AJW Thom, MJ Bearpark
– Computational and Theoretical Chemistry
(2014)
1040,
14
Novel H2 activation by a tris[3,5-bis(trifluoromethyl)phenyl]borane frustrated Lewis pair
TJ Herrington, AJW Thom, AJP White, AE Ashley
– Dalton Trans
(2012)
41,
9019
Breaking the carbon dimer: the challenges of multiple bond dissociation with full configuration interaction quantum Monte Carlo methods.
GH Booth, D Cleland, AJW Thom, A Alavi
– The Journal of chemical physics
(2011)
135,
084104
Stochastic Coupled Cluster Theory
AJW Thom
– Phys Rev Lett
(2010)
105,
263004
LOBA: A localized orbital bonding analysis to calculate oxidation states, with application to a model water oxidation catalyst
AJW Thom, EJ Sundstrom, M Head-Gordon
– Physical chemistry chemical physics : PCCP
(2009)
11,
11297
Hartree-Fock solutions as a quasidiabatic basis for nonorthogonal configuration interaction.
AJW Thom, M Head-Gordon
– The Journal of Chemical Physics
(2009)
131,
124113
Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space
GH Booth, AJW Thom, A Alavi
– The Journal of Chemical Physics
(2009)
131,
054106
Locating multiple self-consistent field solutions: an approach inspired by metadynamics.
AJW Thom, M Head-Gordon
– Physical review letters
(2008)
101,
193001
Electron correlation from path resummations: the double-excitation star
AJW Thom, GH Booth, A Alavi
– Phys Chem Chem Phys
(2008)
10,
652
Stochastic perturbation theory: A low-scaling approach to correlated electronic energies
AJW Thom, A Alavi
– Physical review letters
(2007)
99,
143001
Path resummations and the Fermion sign problem
A Alavi, AJW Thom
– Lecture Notes in Physics
(2006)
703,
685
A combinatorial approach to the electron correlation problem.
AJW Thom, A Alavi
– The Journal of Chemical Physics
(2005)
123,
204106
On Symmetry and the Reality of Holomorphic Hartree--Fock Wavefunctions
BC Huynh, AJW Thom
Reaching Full Correlation through Nonorthogonal Configuration Interaction: A Second-Order Perturbative Approach
HGA Burton, AJW Thom