dorsal/arxiv
View SchemaAn Application of Transfer Hamiltonian Quantum Mechanics to Multi-Scale Modeling
| Authors | Aditi Mallik, Carlos E. Taylor, Keith Runge, James W. Dufty |
|---|---|
| Categories | |
| ArXiv ID | physics/0403028 |
| URL | https://arxiv.org/abs/physics/0403028 |
Abstract
In quantum/classical (QM/CM) partitioning methods for multi-scale modeling, one is often forced to introduce uncontrolled phenomenological effects of the environment (CM) in the quantum (QM) domain as ab initio quantum calculations are computationally too intensive to be applied to the whole sample. We propose a method, in which two qualitatively different components of the information about the state of the CM region are incorporated into the QM calculations. First, pseudoatoms constructed to describe the chemistry of the nearest neighbor exchange interactions replace the atoms at the boundary of the CM and the QM regions. Second, the remaining effect of the CM bulk environment due to long-range Coulombic interactions is modeled in terms of dipoles. We have tested this partitioning method in a silica nanorod and a 3-membered silica ring for which ab initio quantum data for the whole system is available to assess the quality of the proposed partitioning method.
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"date_created": "2026-03-02T18:00:50.496000Z",
"date_modified": "2026-03-02T18:00:50.496000Z",
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"abstract": "In quantum/classical (QM/CM) partitioning methods for multi-scale modeling,\none is often forced to introduce uncontrolled phenomenological effects of the\nenvironment (CM) in the quantum (QM) domain as ab initio quantum calculations\nare computationally too intensive to be applied to the whole sample. We propose\na method, in which two qualitatively different components of the information\nabout the state of the CM region are incorporated into the QM calculations.\nFirst, pseudoatoms constructed to describe the chemistry of the nearest\nneighbor exchange interactions replace the atoms at the boundary of the CM and\nthe QM regions. Second, the remaining effect of the CM bulk environment due to\nlong-range Coulombic interactions is modeled in terms of dipoles. We have\ntested this partitioning method in a silica nanorod and a 3-membered silica\nring for which ab initio quantum data for the whole system is available to\nassess the quality of the proposed partitioning method.",
"arxiv_id": "physics/0403028",
"authors": [
"Aditi Mallik",
"Carlos E. Taylor",
"Keith Runge",
"James W. Dufty"
],
"categories": [
"physics.chem-ph"
],
"title": "An Application of Transfer Hamiltonian Quantum Mechanics to Multi-Scale Modeling",
"url": "https://arxiv.org/abs/physics/0403028"
},
"schema_id": "dorsal/arxiv",
"source": {
"execution_id": "8e27504d-f14d-42b8-9ded-5d42bdcab362",
"id": "arXiv Dataset IDs",
"type": "Model",
"variant": "snapshot-2026-03-01",
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