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- C. J. Umrigar
- 1999

We propose modifications to the simple diffusion Monte Carlo algorithm that greatly reduce the time-step error. The improved algorithm has a time-step error smaller by a factor of 70 to 300 in theâ€¦ (More)

We describe correlator product states, a class of numerically efficient many-body wave functions to describe strongly correlated wave functions in any dimension. Correlator product states introduceâ€¦ (More)

- Adam Holmes, Norm M. Tubman, C. J. Umrigar
- Journal of chemical theory and computation
- 2016

We introduce a new selected configuration interaction plus perturbation theory algorithm that is based on a deterministic analog of our recent efficient heat-bath sampling algorithm. This Heat-bathâ€¦ (More)

- C. J. Umrigar, Claudia Filippi
- Physical review letters
- 2005

We present a simple, robust, and efficient method for varying the parameters in a many-body wave function to optimize the expectation value of the energy. The effectiveness of the method isâ€¦ (More)

We calculate the electronic structure of several atoms and small molecules by direct minimization of the self-interaction-correctedâ€“local-density-approximation ~SIC-LDA! functional. To do this, weâ€¦ (More)

We use the variance minimization method to determine accurate wave functions for first-row homonuclear diatomic molecules. The form of the wave function is a product of a sum of determinants and aâ€¦ (More)

We study interaction-induced localization of electrons in an inhomogeneous quasi-one-dimensional systemâ€”a wire with two regions, one at low density and the other high. Quantum Monte Carlo techniquesâ€¦ (More)

- Seyed Alireza Ghasemi, Maximilian Amsler, +6 authors Kengo Nishio
- 2010

S. Alireza Ghasemi,1 Maximilian Amsler,1 Richard G. Hennig,2 Shantanu Roy,1 Stefan Goedecker,1,* Thomas J. Lenosky,3 C. J. Umrigar,4 Luigi Genovese,5 Tetsuya Morishita,6 and Kengo Nishio6 1Departmentâ€¦ (More)

- Alan D Chien, Adam Holmes, M. Otten, C. J. Umrigar, Sandeep Sharma, Paul M. Zimmerman
- The journal of physical chemistry. A
- 2018

The electronically excited states of methylene (CH2), ethylene (C2H4), butadiene (C4H6), hexatriene (C6H8), and ozone (O3) have long proven challenging due to their complex mixtures of static andâ€¦ (More)

- Sandeep Sharma, Adam Holmes, Guillaume Jeanmairet, Ali Alavi, C. J. Umrigar
- Journal of chemical theory and computation
- 2017

We extend the recently proposed heat-bath configuration interaction (HCI) method [Holmes, Tubman, Umrigar, J. Chem. Theory Comput. 2016, 12, 3674], by introducing a semistochastic algorithm forâ€¦ (More)