"The director general of the International Atomic Energy Agency will arrive in Iran on Wednesday ... at the official invitation of the Islamic Republic of Iran," the official IRNA news agency reported.
Grossi will meet Iranian officials on Thursday, the agency added.
The IAEA confirmed Grossi's visit to Iran this week, without specifying the date in a post on X.
It said the visit would include talks with Iran's foreign minister Abbas Araghchi.
The agency also quoted Grossi as calling for "substantive progress" on a March 2023 deal that had outlined basic cooperation, including on safeguards and monitoring.
In a September interview with AFP, Grossi said Iran was showing "willingness" to re-engage on the nuclear issue, but it was not willing to walk back on a decision it took to ban some of the IAEA's inspectors.
Iran withdrew the accreditation of several inspectors last year, a move the UN agency described at the time as "extreme and unjustified".
Tehran had said then its decision was a consequence of "political abuses" by the United States, France, Germany and Britain.
Grossi last visited Iran in May, when he called for "concrete" measures to help bolster cooperation on Iran's nuclear programme at a news conference in Isfahan province, home to the Natanz uranium enrichment plant.
His visit this month will come after Donald Trump's victory in the US presidential election.
During his first term in office, Trump unilaterally withdrew Washington from a pivotal nuclear deal that aimed at curbing Iran's nuclear programme in return for sanctions relief.
Efforts mediated by the European Union have failed to bring Washington back on board and to get Tehran to again comply with the terms of the accord.
Iran has rolled back its commitments to caps on nuclear activities under the deal, and tensions have repeatedly flared between Tehran and the IAEA over its compliance.
Iran's President Masoud Pezeshkian, who took office in July, has favoured reviving that agreement and called for ending his country's isolation.
On Tuesday, Trump told reporters he was "not looking to do damage to Iran" but noted that Iran "can't have a nuclear weapon".
Iran has always denied having ambitions to develop a nuclear weapon, insisting its activities are entirely peaceful.
On Saturday, Iranian Vice President Mohammad Javad Zarif urged Trump to reassess his "maximum pressure" policy which has seen the US impose punishing sanctions on Tehran.
He blamed that policy for leading to the surge in enrichment levels "to reach 60 percent from 3.5 percent".
Enrichment levels of around 90 percent are required for military use.
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