US 12,154,663 B2
Method of identifying properties of molecules under open boundary conditions
Tillmann Kubis, West Lafayette, IN (US); and James Charles, Lafayette, IN (US)
Assigned to Purdue Research Foundation, West Lafayette, IN (US)
Filed by Purdue Research Foundation, West Lafayette, IN (US)
Filed on Nov. 18, 2022, as Appl. No. 18/056,857.
Application 18/056,857 is a continuation of application No. 16/624,833, granted, now 11,508,463, previously published as PCT/US2018/040348, filed on Jun. 29, 2018.
Claims priority of provisional application 62/526,470, filed on Jun. 29, 2017.
Prior Publication US 2023/0078275 A1, Mar. 16, 2023
This patent is subject to a terminal disclaimer.
Int. Cl. G16C 10/00 (2019.01); G06F 17/18 (2006.01); G06F 30/28 (2020.01); G16C 20/30 (2019.01); G06F 111/10 (2020.01); G06F 113/08 (2020.01)
CPC G16C 10/00 (2019.02) [G06F 17/18 (2013.01); G06F 30/28 (2020.01); G16C 20/30 (2019.02); G06F 2111/10 (2020.01); G06F 2113/08 (2020.01)] 5 Claims
OG exemplary drawing
 
1. A method for simulating a nanoscale device using a processor, the nanoscale device including system having at least one molecule in a solvent, the method comprising:
receiving model parameters for the system as input to the processor, the model parameters identifying at least one of a type of molecule and a type of solvent to be modeled for the system;
generating a quantum model of the system using the processor, the quantum model partitioning the system into including a device region and a lead region, the device region being spherical in shape and encompassing the at least one molecule and a portion of the solvent of the system, the lead region being further partitioned into a plurality of nested shell regions, each nested shell region having a spherical shell shape and encompassing a respective region of the solvent surrounding the device region in the system, the plurality of nested shell regions being arranged in a nested manner starting from a device-lead interface and extending outward from the device region, the device-lead interface defining where the device region meets the lead region; and
simulating the nanoscale device using the processor based on the quantum model, the simulating including:
determining a first property of the lead region using Non-Equilibrium Green's Function methods under open boundary conditions for the lead region using the processor, a recursive Green's function algorithm being applied to the plurality of nested shell regions to determine Green's functions for the plurality of nested shell regions of the lead region;
determining the first property of the device region using Non-Equilibrium Green's Function methods using the processor, a Green's function for the device region being determined based on a Green's function for the device-lead interface, the Green's function for the device-lead interface being determined based on the Green's functions for the plurality of nested shell regions of the lead region; and
combining the first property of the device region with the first property of the lead region to arrive at a total first property for the system using the processor.