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Nakai Lab
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A lab that develops quantum chemistry methods capable of accurately calculating large molecules.
AboutAbout the lab
Calculating large molecules accurately and quickly
The Nakai Lab studies quantum chemical calculation methods that can handle large molecules and proteins.
Using the divide-and-conquer (DC) method, the system is divided into parts and calculated part by part, which greatly shortens computation time.
The lab also develops new methods, such as relativistic calculations for molecules containing heavy elements and approaches that take even the motion of atomic nuclei into account.
Key terms
- Quantum chemical calculation
- A field that uses computers to calculate the structures and reactions of molecules based on the theory of quantum mechanics
- Divide-and-conquer (DC) method
- A quantum chemistry method that divides a large molecule into parts, calculates each part, and combines the results to solve the whole
- Relativistic calculation
- A quantum chemical calculation method that incorporates even the effects of electrons moving at speeds close to the speed of light
NewsLab news
Paper from joint research with Kochi University published in J. Comput. Chem.
Paper from joint research with the Yamaguchi Lab published in BCSJ
Paper on a new computational method using quantum algorithms published in JPCA
A master's student won the Outstanding Poster Award at the Society of Computer Chemistry, Japan
A master's student won the Scholarship Award at the Society of Computer Chemistry, Japan
ResearchResearch themes
The Nakai Lab develops quantum chemical calculation methods that can also be applied to large molecules and condensed-phase systems. Starting with the divide-and-conquer (DC) method, it creates theories and programs that can handle even relativistic effects and the quantum nature of atomic nuclei.
*Illustrative imageFast calculation with the divide-and-conquer method
Using the divide-and-conquer (DC) method, which divides a molecule into parts and calculates them separately, the lab develops methods that greatly reduce computation time even for large molecules.
*Illustrative imageRelativistic calculations for heavy elements
The lab develops methods to calculate molecules containing heavy elements of the periodic table, taking into account even the effects that arise as the speed of electrons approaches the speed of light.
*Illustrative imageMethods for calculating intermolecular forces
The lab develops methods to correct for dispersion forces, the attractive forces between molecules, which are difficult to calculate with density functional theory (DFT).
*Illustrative imageCalculations that include atomic nuclei
The lab develops the nuclear orbital plus molecular orbital (NOMO) method, which does not treat atomic nuclei as points but handles them as waves, in the same way as electrons.
MembersFaculty
The members of the Nakai Lab consist of faculty, doctoral, master's, and undergraduate students, and technical staff.As of 2026
- ProfessorHiromi Nakai
- Lecturer (Fixed-Term)Chinami Takashima
VoicesStudent voices
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Seino LabSchool of Advanced Science and Engineering, Department of Chemistry and BiochemistryCheminformatics, AI, and computational chemistryThe information on this page is compiled by the LabLog team from the lab's public information and interviews. For corrections or removal requests, please contact LabLog, not the lab.
Report an errorAbout the images
The top and research theme images are illustrative and were not taken at the lab. They are cropped from Wikimedia Commons images. Cropped CC BY-SA images are provided under the same CC BY-SA license as the original (version shown on each line).
- Top image: “Benzene IBO” Alicesu / CC BY-SA 4.0 (cropped)
- Fast calculation with the divide-and-conquer method: “Red jigsaw puzzle pieces” Profpcde / CC0 (cropped)
- Relativistic calculations for heavy elements: “Gold Leaf Close Up” Tim Denholm / CC BY 4.0 (cropped)
- Methods for calculating intermolecular forces: “Water-dimer-elpot-transparent-3D-balls” Moleculees / Public domain (cropped)
- Calculations that include atomic nuclei: “Chladni plate 10” Exhibit made by Estes Objethos Atelier, photo by Rodrigo Tetsuo Argenton / CC BY-SA 4.0 (cropped)
- Related lab (井村研究室): “Front of 4th century CE Roman Lycurgus Cup, British Museum (1958,1202.1)” Chappsnet / CC BY 4.0 (cropped)
- Related lab (山口研究室): “Chloro complexes of transition metals” Leiem / CC BY-SA 4.0 (cropped)
- Related lab (中田研究室): “Ship in a bottle - geograph.org.uk - 2273412” Steve Fareham / CC BY-SA 2.0 (cropped)
- Related lab (清野研究室): “Pentane space filling model 8273” Bin im Garten / CC BY-SA 3.0 (cropped)
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