P. Doak

activity

20122023

most citedQMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion Quantum Monte Carlo

146 citations · 360 across the 8 of their papers we have counts for

collaborators

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cond-mat.mtrl-sci2021★ 23 cited

Anharmonic stabilization of ferrielectricity in CuInP $_{2}$ Se $_{6}$

Nikhil Sivadas, Peter Doak, P. Ganesh

Using first-principles calculations and group-theory based models, we study the stabilization of ferrielectricity (FiE) in CuInP $_{2}$ Se $_{6}$ . We find that the FiE ground state is sta…

cond-mat.mtrl-sci2012★ 61 cited

Quantitative Molecular Orbital Energies within a $G_{0} W_{0}$ Approximation

Sahar Sharifzadeh, Isaac Tamblyn, Peter Doak +2

Using many-body perturbation theory within the $G_{0} W_{0}$ approximation, we explore routes for computing the ionization potential (IP), electron affinity (EA), and fundamental gap of…

Anharmonic stabilization of ferrielectricity in CuInP2​Se6​

Quantitative Molecular Orbital Energies within a G0​W0​ Approximation

Anharmonic stabilization of ferrielectricity in CuInP $_{2}$ Se $_{6}$

Quantitative Molecular Orbital Energies within a $G_{0} W_{0}$ Approximation