System architecture and methods of determining device behavior

1 . A non-transitory computer-readable medium encoded with a computer readable program, which, when executed by a processor, will cause a computer to execute a method for simulating a physical device behavior of a nano-device, the method comprising:

receiving, from a user, a user specified structure of the nano-device;

performing a first procedure, wherein the first procedure comprises:

determining a discrete representation of the user specified structure of the nano-device for at least one first quantum method with open boundary conditions;

performing the at least one first quantum method with the open boundary conditions to determine a result of the at least one first quantum method with the open boundary conditions;

extracting a parameter out of the result of the at least one first quantum method with the open boundary conditions, the parameter including at least one of modes space functions, effective mass, bandstructure properties, band gaps, mobility, carrier density, spin polarization, polarization, dielectric response, electrostatic potential, magnetic response, susceptibility, transmission, reflection, current density, heat density, heat current density, form factors, nonlocality of scattering, wave functions, or Hamiltonian elements;

determining a discrete representation of at least one second quantum method with closed boundary conditions to the user specified structure of the nano-device using the parameter; and

simulating the physical device behavior of the nano-device by performing the at least one second quantum method with the closed boundary conditions to the nano-device using the parameter, wherein the physical device behavior of the nano-device includes at least one of electrostatic potential, strain field, external fields, magnetic fields, magnetization, stress, doping profile, electronic density profile, spin density profile, heat distribution, current density, optical field, or atom/ion migration; and

iterating the first procedure until a condition is satisfied, the condition including at least one of: a maximum number of user defined iterations, the parameter remains constant, a change in the parameter is smaller than a user specified limit, a change in the physical device behavior is smaller than the user specified limit, the parameter has reached a specific value, or the physical device behavior has reached a user specified characteristic.

2 . The non-transitory computer-readable medium of claim 1 , wherein the determining the discrete representation the user specified structure of the nano-device for the at least one first quantum method with the open boundary conditions comprises:

assuming a certain device behavior of the nano-device.

3 . The non-transitory computer-readable medium of claim 2 , wherein the assuming the certain device behavior of the nano-device comprises:

extracting the device behavior from at the at least one first quantum method with the open boundary conditions, the at least one second quantum method with the closed boundary conditions, or at least one approximate method.

4 . The non-transitory computer-readable medium of claim 3 , wherein the at least one approximate method comprises: a Boltzmann equation, a drift-diffusion equation, a quantum-corrected drift-diffusion equation, a semi-classical method, a Thomas-Fermi method, a Wentzel-Kramers-Brillouin method, an envelope function approximation, a low-rank approximation, or a Monte-Carlo method.

5 . The non-transitory computer-readable medium of claim 2 , wherein the certain device behavior comprises at least one of electrostatic potential, strain field, external fields, magnetic fields, magnetization, stress, doping profile, electronic density profile, spin density profile, heat distribution, current density, optical field, or atom/ion migration.

6 . The non-transitory computer-readable medium of claim 5 , wherein the assuming the certain device behavior of the nano-device comprises:

extracting the device behavior from at the at least one first quantum method with the open boundary conditions, the at least one second quantum method with the closed boundary conditions, or at least one approximate method.

7 . The non-transitory computer-readable medium of claim 6 , wherein the at least one approximate method comprises: a Boltzmann equation, a drift-diffusion equation, a quantum-corrected drift-diffusion equation, a semi-classical method, a Thomas-Fermi method, a Wentzel-Kramers-Brillouin method, an envelope function approximation, a low-rank approximation, or a Monte-Carlo method.

8 . The non-transitory computer-readable medium of claim 5 , wherein the determining the discrete representation the user specified structure of the nano-device for the at least one first quantum method with the open boundary conditions comprises at least one of:

using a finite differences discretization;

using a finite element discretization;

using an atomistic discretization;

using a mode space discretization;

using a momentum space discretization;

using a real space discretization;

using an envelope function discretization;

using an effective mass discretization;

using a k.p discretization;

using a maximally localized Wannier function discretization;

using a Wannier-Stark function discretization;

using a Muffin-tin orbital discretization;

using a plane-wave discretization; or

using a linear combination of atomic orbital discretization.

9 . The non-transitory computer-readable medium of claim 5 , wherein the nano-device comprises at least one of: logic nano-device, memory nano-device, nanosensor, optoelectronic nanodevice, light emitting diode, solar cell, heat sensor, thermoelectric nanodevice, quantum logic device, Peltier element, power device, signal converter, or transistor.

10 . The non-transitory computer-readable medium of claim 5 , wherein the at least one second quantum method with the closed boundary conditions comprises at least one of: a Schrödinger equation, a Dyson equation, a Keldysh equation, Kohn-Sham equations, Slater determinants, Wigner functions, Bloch equations, quantum transport methods and quantum property methods, a density matrix method, Liouville equations, Green-Kubo relations, Maxwell equations, or a von Neumann equation.

11 . The non-transitory computer-readable medium of claim 5 , wherein the at least one first quantum method with the open boundary conditions comprises at least one of: a Schrödinger equation, a Dyson equation, a Keldysh equation, Kohn-Sham equations, Slater determinants, Wigner functions, Bloch equations, quantum transport methods and quantum property methods, a density matrix method, Liouville equations, Green-Kubo relations, Maxwell equations, or a von Neumann equation.

12 . The non-transitory computer-readable medium of claim 5 , wherein the certain device behavior comprises at least one of electrostatic potential, strain field, external fields, magnetic fields, magnetization, stress, doping profile, electronic density profile, spin density profile, heat distribution, current density, optical field, or atom/ion migration.

13 . The non-transitory computer-readable medium of claim 1 , wherein the determining the discrete representation the user specified structure of the nano-device for the at least one first quantum method with the open boundary conditions comprises at least one of:

using a finite differences discretization;

using a finite element discretization;

using an atomistic discretization;

using a mode space discretization;

using a momentum space discretization;

using a real space discretization;

using an envelope function discretization;

using an effective mass discretization;

using a k.p discretization;

using a maximally localized Wannier function discretization;

using a Wannier-Stark function discretization;

using a Muffin-tin orbital discretization;

using a plane-wave discretization; or

using a linear combination of atomic orbital discretization.

14 . The non-transitory computer-readable medium of claim 1 , wherein the at least one second quantum method with the closed boundary conditions comprises at least one of: a Schrödinger equation, a Dyson equation, a Keldysh equation, Kohn-Sham equations, Slater determinants, Wigner functions, Bloch equations, quantum transport methods and quantum property methods, a density matrix method, Liouville equations, Green-Kubo relations, Maxwell equations, or a von Neumann equation.

15 . The non-transitory computer-readable medium of claim 1 , wherein the at least one first quantum method with the open boundary conditions comprises at least one of: a Schrödinger equation, a Dyson equation, a Keldysh equation, Kohn-Sham equations, Slater determinants, Wigner functions, Bloch equations, quantum transport methods and quantum property methods, a density matrix method, Liouville equations, Green-Kubo relations, Maxwell equations, or a von Neumann equation.

16 . The non-transitory computer-readable medium of claim 1 , wherein the nano-device comprises at least one of: logic nano-device, memory nano-device, nanosensor, optoelectronic nanodevice, light emitting diode, solar cell, heat sensor, thermoelectric nanodevice, quantum logic device, Peltier element, power device, signal converter, or transistor.

17 . A non-transitory computer-readable medium encoded with a computer readable program, which, when executed by a processor, will cause a computer to execute a method for simulating a physical device behavior of a nano-device, the method comprising:

receiving, from a user, a user specified structure of the nano-device;

performing a first procedure, wherein the first procedure comprises:

discretizing the user specified structure of the nano-device for at least one first quantum method with open boundary conditions by assuming a certain device behavior of the nano-device;

performing the at least one first quantum method with the open boundary conditions, thereby having a result of the at least one first quantum method with the open boundary conditions;

extracting a parameter out of the result of the at least one first quantum method with the open boundary conditions, the parameter including at least one of modes space functions, effective mass, bandstructure properties, band gaps, mobility, carrier density, spin polarization, polarization, dielectric response, electrostatic potential, magnetic response, susceptibility, transmission, reflection, current density, heat density, heat current density, form factors, nonlocality of scattering, wave functions, or Hamiltonian elements;

discretizing at least one second quantum method with closed boundary conditions to the user specified structure of the nano-device using the parameter; and

simulating the physical device behavior of the nano-device by performing the at least one second quantum method with the closed boundary conditions to the nano-device using the parameter, wherein the physical device behavior of the nano-device includes at least one of electrostatic potential, strain field, external fields, magnetic fields, magnetization, stress, doping profile, electronic density profile, spin density profile, heat distribution, current density, optical field, or atom/ion migration; and

iterating the first procedure until a condition is satisfied, the condition including at least one of: a maximum number of user defined iterations, the parameter remains constant, a change in the parameter is smaller than a user specified limit, a change in the device behavior is smaller than the user specified limit, the parameter has reached a specific value, or the device behavior has reached a user specified characteristic.