Stochastic optimally tuned range-separated hybrid density functional theory
We develop a stochastic formulation of the optimally tuned range-separated hybrid density
functional theory that enables significant reduction of the computational effort and scaling of …
functional theory that enables significant reduction of the computational effort and scaling of …
Stochastic resolution of identity for real-time second-order Green's function: Ionization potential and quasi-particle spectrum
We develop a stochastic resolution of identity approach to the real-time second-order
Green's function (real-time sRI-GF2) theory, extending our recent work for imaginary-time …
Green's function (real-time sRI-GF2) theory, extending our recent work for imaginary-time …
Transition to metallization in warm dense helium-hydrogen mixtures using stochastic density functional theory within the Kubo-Greenwood formalism
The Kubo-Greenwood (KG) formula is often used in conjunction with Kohn-Sham (KS)
density functional theory (DFT) to compute the optical conductivity, particularly for warm …
density functional theory (DFT) to compute the optical conductivity, particularly for warm …
Time-dependent second-order green's function theory for neutral excitations
We develop a time-dependent second-order Green's function theory (GF2) for calculating
neutral excited states in molecules. The equation of motion for the lesser Green's function …
neutral excited states in molecules. The equation of motion for the lesser Green's function …
Monte Carlo second-and third-order many-body green's function methods with frequency-dependent, nondiagonal self-energy
We fully develop the Monte Carlo many-body Green's function (MC-GF) method with the
following enhancements:(1) The truncation order of the perturbation expansion of the Dyson …
following enhancements:(1) The truncation order of the perturbation expansion of the Dyson …
Stochastic many-body perturbation theory for electron correlation energies
Z Li - The Journal of Chemical Physics, 2019 - pubs.aip.org
Treating electron correlation more accurately and efficiently is at the heart of the
development of electronic structure methods. In the present work, we explore the use of …
development of electronic structure methods. In the present work, we explore the use of …
[HTML][HTML] Stochastic evaluation of fourth-order many-body perturbation energies
A scalable, stochastic algorithm evaluating the fourth-order many-body perturbation (MP4)
correction to energy is proposed. Three hundred Goldstone diagrams representing the MP4 …
correction to energy is proposed. Three hundred Goldstone diagrams representing the MP4 …
Monte Carlo MP2-F12 for Noncovalent Interactions: The C60 Dimer
A scalable stochastic algorithm is presented that can evaluate explicitly correlated (F12)
second-order many-body perturbation (MP2) energies of weak, noncovalent, intermolecular …
second-order many-body perturbation (MP2) energies of weak, noncovalent, intermolecular …
[HTML][HTML] Convergence acceleration of Monte Carlo many-body perturbation methods by direct sampling
In the Monte Carlo many-body perturbation (MC-MP) method, the conventional correlation-
correction formula, which is a long sum of products of low-dimensional integrals, is first …
correction formula, which is a long sum of products of low-dimensional integrals, is first …
[HTML][HTML] Convergence acceleration of Monte Carlo many-body perturbation methods by using many control variates
The use of many control variates is proposed as a method to accelerate the second-and
third-order Monte Carlo (MC) many-body perturbation (MC-MP2 and MC-MP3) calculations …
third-order Monte Carlo (MC) many-body perturbation (MC-MP2 and MC-MP3) calculations …