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The Journal of Chemical Physics, ISSN 0021-9606, 08/2016, Volume 145, Issue 8, p. 081103
We present a new method for modeling electronically excited states that overcomes a key failing of linear response theory by allowing the underlying ground... 
Computer simulation | Clusters | Boundary conditions | Ground state | Mathematical models | Charge transfer | Equations of motion
Journal Article
by Shao, Yihan and Gan, Zhengting and Epifanovsky, Evgeny and Gilbert, Andrew T.B and Wormit, Michael and Kussmann, Joerg and Lange, Adrian W and Behn, Andrew and Deng, Jia and Feng, Xintian and Ghosh, Debashree and Goldey, Matthew and Horn, Paul R and Jacobson, Leif D and Kaliman, Ilya and Khaliullin, Rustam Z and Kuś, Tomasz and Landau, Arie and Liu, Jie and Proynov, Emil I and Rhee, Young Min and Richard, Ryan M and Rohrdanz, Mary A and Steele, Ryan P and Sundstrom, Eric J and Woodcock, H. Lee and Zimmerman, Paul M and Zuev, Dmitry and Albrecht, Ben and Alguire, Ethan and Austin, Brian and Beran, Gregory J. O and Bernard, Yves A and Berquist, Eric and Brandhorst, Kai and Bravaya, Ksenia B and Brown, Shawn T and Casanova, David and Chang, Chun-Min and Chen, Yunqing and Chien, Siu Hung and Closser, Kristina D and Crittenden, Deborah L and Diedenhofen, Michael and DiStasio, Robert A and Do, Hainam and Dutoi, Anthony D and Edgar, Richard G and Fatehi, Shervin and Fusti-Molnar, Laszlo and Ghysels, An and Golubeva-Zadorozhnaya, Anna and Gomes, Joseph and Hanson-Heine, Magnus W.D and Harbach, Philipp H.P and Hauser, Andreas W and Hohenstein, Edward G and Holden, Zachary C and Jagau, Thomas-C and Ji, Hyunjun and Kaduk, Benjamin and Khistyaev, Kirill and Kim, Jaehoon and Kim, Jihan and King, Rollin A and Klunzinger, Phil and Kosenkov, Dmytro and Kowalczyk, Tim and Krauter, Caroline M and Lao, Ka Un and Laurent, Adèle D and Lawler, Keith V and Levchenko, Sergey V and Lin, Ching Yeh and Liu, Fenglai and Livshits, Ester and Lochan, Rohini C and Luenser, Arne and Manohar, Prashant and Manzer, Samuel F and Mao, Shan-Ping and Mardirossian, Narbe and Marenich, Aleksandr V and Maurer, Simon A and Mayhall, Nicholas J and Neuscamman, Eric and Oana, C. Melania and Olivares-Amaya, Roberto and O'Neill, Darragh P and Parkhill, John A and Perrine, Trilisa M and Peverati, Roberto and Prociuk, Alexander and Rehn, Dirk R and Rosta, Edina and Russ, Nicholas J and Sharada, Shaama M and Sharma, Sandeep and Small, David W and Sodt, Alexander and ...
Molecular Physics, ISSN 0026-8976, 01/2015, Volume 113, Issue 2, pp. 184 - 215
Journal Article
Physical Review Letters, ISSN 0031-9007, 11/2012, Volume 109, Issue 20, p. 203001
The accurate but expensive product of geminals ansatz may be approximated by a geminal power, but this approach sacrifices size consistency. Here, we show both... 
STATES | WAVEFUNCTIONS | APPROXIMATION | PHYSICS, MULTIDISCIPLINARY | MOLECULAR-ORBITAL METHODS | EXPANSION
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 11/2013, Volume 139, Issue 19, p. 194105
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 08/2016, Volume 145, Issue 8
We present a new method for modeling electronically excited states that overcomes a key failing of linear response theory by allowing the underlying ground... 
EXCITED STATES | EXCITATION | MONTE CARLO METHOD | EQUATIONS OF MOTION | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | EXPERIMENTAL DATA | GROUND STATES
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 11/2013, Volume 139, Issue 18, p. 181101
We present a Jastrow-factor-inspired variant of coupled cluster theory that accurately describes both weak and strong electron correlation. Compatibility with... 
CHEMISTRY | CHEMISTRY, PHYSICAL | WAVE-FUNCTIONS | MOLECULAR-ORBITAL METHODS | QUANTUM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Perturbation theory | Clusters | Correlation | Polynomials | Electrons | POLYNOMIALS | DISSOCIATION | MONTE CARLO METHOD | HYDROFLUORIC ACID | PERTURBATION THEORY | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | EVALUATION | ELECTRON CORRELATION | WATER
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 07/2016, Volume 12, Issue 7, pp. 3149 - 3159
Journal Article
Molecular Physics, ISSN 0026-8976, 03/2016, Volume 114, Issue 5, pp. 577 - 583
The cluster Jastrow antisymmetric geminal power ansatz was recently introduced as a promising approach for treating weak and strong electron correlations... 
coupled cluster | quantum Monte Carlo | Strong correlation | geminals | MATRIX | STATES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ATOMS | Helium | Ions | Electrons | Operators | Correlation | Molecular physics | Consistency | Deletion | Clusters | Wave functions | Optimization
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 11/2019
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 06/2017, Volume 13, Issue 6, p. 2604
We present a modification to variational Monte Carlo’s linear method optimization scheme that addresses a critical memory bottleneck while maintaining... 
Parameter modification | Mathematical analysis | Hilbert space | Molecular chains | Optimization
Journal Article
PHYSICAL REVIEW LETTERS, ISSN 0031-9007, 07/2019, Volume 123, Issue 3, p. 036402
We present an approach to studying optical band gaps in real solids in which quantum Monte Carlo methods allow for the application of a rigorous variational... 
QUANTUM MONTE-CARLO | BATH CONFIGURATION-INTERACTION | PHYSICS, MULTIDISCIPLINARY | GREENS-FUNCTION | LIH | TRANSITIONS | SPECTRA | EXCITED-STATES | Perturbation theory | Monte Carlo method | Zinc oxide | Energy gap | Wave functions
Journal Article
Physical Chemistry Chemical Physics : PCCP, ISSN 1463-9076, 01/2019, Volume 21, Issue 27, pp. 14491 - 14510
We present a comparison between a number of recently introduced low-memory wave function optimization methods for variational Monte Carlo in which we find that... 
Monte Carlo method | Molecular orbitals | Wave functions | Shape optimization | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 08/2016, Volume 12, Issue 8, pp. 3436 - 3440
We present a variational principle that enables systematically improvable predictions for individual excited states through an efficient Monte Carlo... 
QUANTUM MONTE-CARLO | MATRIX RENORMALIZATION-GROUP | WAVE-FUNCTIONS | MESSMER | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ATOMS | MOLECULES | Monte Carlo methods | Approximation | Mathematical analysis | Mathematical models | Wave functions | Variational principles | Sampling | Optimization
Journal Article
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 7/2019, Volume 21, Issue 27, pp. 14491 - 1451
We present a comparison between a number of recently introduced low-memory wave function optimization methods for variational Monte Carlo in which we find that... 
WAVE-FUNCTIONS | ENERGY | BATH CONFIGURATION-INTERACTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | NITROGEN | CHEMISTRY, PHYSICAL | PRINCIPLE | SIMULATIONS | BOND | ANTISYMMETRIC GEMINAL POWER | EXCITED-STATES | MOLECULES
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 08/2018, Volume 149, Issue 8
We present a mean field theory for excited states that is broadly analogous to ground state Hartree-Fock theory. Like Hartree-Fock, our approach is... 
Chemistry | Physics
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 06/2017, Volume 13, Issue 6, pp. 2604 - 2611
We present a modification to variational Monte Carlo’s linear method optimization scheme that addresses a critical memory bottleneck while maintaining... 
WAVE-FUNCTIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ATOMS | OPTIMIZATION | COUPLED-CLUSTER | EXCITED-STATES | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 12/2017, Volume 13, Issue 12, p. 6078
We demonstrate that a broad class of excited state variational principles is not size consistent. In light of this difficulty, we develop and test an approach... 
Mathematical analysis | Black boxes | Variational principles
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 08/2016, Volume 12, Issue 8, pp. 3719 - 3726
An equation of motion formalism for excited states in variational Monte Carlo is derived, and a pilot implementation for the Jastrow-modified antisymmetric... 
CHEMISTRY, PHYSICAL | ORGANIC-MOLECULES | GEOMETRY OPTIMIZATION | BASIS-SETS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Errors | Monte Carlo methods | Computation | Pilots | Clusters | Configuration interaction | Equations of motion | Formalism
Journal Article
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