Publications

Preprints

Accurate prediction of inverted singlet-triplet excited states using self-consistent spin-opposite perturbation theory
NT Tran, HT Nguyen, LN Tran
arXiv:2603.11891.  
Note on a rigorous derivation of self-consistent double-hybrid functional theory via generalized Kohn-Sham theory and cumulant approximation
LN Tran
arXiv:2603.12131.  
Accurate prediction of K-edge excitation energies using state-specific self-consistent perturbation theory
LN Tran
arXiv:2603.11893.  
Feedback-Based Quantum Control for Safe and Synergistic Drug Combination Design
MNP Nhi, LN Tran, LB Ho
arXiv:2601.18082.  
Flexible Genetic Algorithm for Quantum Support Vector Machines
Nguyen Minh Duc, Vu Tuan Hai, Le Bin Ho, Lan Nguyen Tran
arXiv:2511.19160.  
Imaginary-time-enhanced feedback-based quantum algorithms for universal ground-state preparation
Thanh Nguyen Van Long, Lan Nguyen Tran, Le Bin Ho.
arXiv:2512.13044v1.  

2025

Attaining high accuracy for charge-transfer excitations in non-covalent complexes at second-order perturbation cost: The importance of state-specific self-consistency.
Nhan Tri Tran & Lan Nguyen Tran
The Journal of Chemical Physics, 162(10).  
Ab initio Kinetics of OH+ Fulvenallene.
Mai, T. V. T., Phung, Q., Pham-Tran, N. N., Nguyen, L. T., Tran, L. N., & Huynh, L. K.
Combustion and Flame, 273, 113888.  

2024

Multi-target quantum compilation algorithm.
Hai, V. T., Viet, N. T., Urbaneja, J., Linh, N. V., Tran, L. N., & Ho, L. B.
Machine Learning: Science and Technology, 5(4), 045057.  
Reaching high accuracy for energetic properties at second-order perturbation cost by merging self-consistency and spin-opposite scaling.
Tran, N. T., Nguyen, H. T., & Tran, L. N.
The Journal of Physical Chemistry A, 128(8), 1543-1549.  

2023

Exploring Ligand-to-Metal Charge-Transfer States in the Photo-Ferrioxalate System Using Excited-State Specific Optimization.
Tran, L. N., & Neuscamman, E.
The Journal of Physical Chemistry Letters, 14(33), 7454-7460.  
Correlated reference-assisted variational quantum eigensolver.
NT Le, LN Tran
The Journal of Physical Chemistry A 127 (24), 5222–5230  
Effect of dipolar interaction on magnetic properties of magnetite nanoparticles system: a simulation study
HT Nguyen, LN Tran, T NM
Communications in Physics 33 (3), 285  

2022

Can second-order perturbation theory accurately predict electron density of open-shell molecules? The importance of self-consistency
LN Tran
Physical Chemistry Chemical Physics 24 (32), 19393-19400  
Qsun: an open-source platform towards practical quantum machine learning applications
QC Nguyen, LN Tran, HQ Nguyen
Machine Learning: Science and Technology 3 (1), 015034  

2021

Improving perturbation theory for open-shell molecules via self-consistency
LN Tran
The Journal of Physical Chemistry A 125 (41), 9242-9250  

2020

Improving excited state potential energy surfaces via optimal orbital shapes
LN Tran, E Neuscamman
The Journal of Physical Chemistry A 124 (40), 8273-8279  
Simons Collaboration on the Many-Electron Problem
KT Williams, Y Yao, J Li, L Chen, H Shi, M Motta, C Niu, U Ray, S Guo, RJ Anderson, J Li, LN Tran, CN Yeh, B Mussard, S Sharma, F Bruneval, M van Schilfgaarde, GH Booth, GKL Chan, S Zhang, E Gull, D Zgid, A Millis, CJ Umrigar, LK Wagner
Phys. Rev. X 10 (1), 60  
Direct comparison of many-body methods for realistic electronic Hamiltonians
KT Williams, Y Yao, J Li, L Chen, H Shi, M Motta, C Niu, U Ray, S Guo, RJ Anderson, J Li, LN Tran, CN Yeh, B Mussard, S Sharma, F Bruneval, M van Schilfgaarde, GH Booth, GKL Chan, S Zhang, E Gull, D Zgid, A Millis, CJ Umrigar, LK Wagner
Physical Review X 10 (1), 011041  

2019

Excited-state specific multireference wavefunction methods
L Tran, E Neuscamman
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258  
Tracking excited states in wave function optimization using density matrices and variational principles
LN Tran, JAR Shea, E Neuscamman
Journal of chemical theory and computation 15 (9), 4790-4803  
Tunable cloaking of mexican-hat confined states in bilayer silicene
LB Ho, LN Tran
arXiv preprint arXiv:1904.07466  
Self-energy embedding theory (SEET) for molecules and solids
D Zgid, T Lan, S Iskakov, A Rusakov, A Shee
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257  
Self-energy embedding theory (SEET) for periodic systems
AA Rusakov, S Iskakov, LN Tran, D Zgid
Journal of chemical theory and computation 15 (1), 229-240  

2018

Assessment of Electrocatalytic Performance of Metal-Free C-doped BN Nanoflakes for Oxygen Reduction and Hydrogen Evolution Reactions: A Comparative Study
DB Nguyen, LN Tran
The Journal of Physical Chemistry C 122 (37), 21124-21131  
Spin-unrestricted self-energy embedding theory
LN Tran, S Iskakov, D Zgid
The Journal of Physical Chemistry Letters 9 (15), 4444-4450  
Self-energy embedding theory (SEET)
D Zgid, E Gull, S Iskakov, A Rusakov, L Tran, DZ Team
APS March Meeting Abstracts 2018, Y34. 001  

2017

Testing self-energy embedding theory in combination with GW
LN Tran, A Shee, J Li, E Gull, D Zgid
Physical Review B 96 (15), 155106  
Garnet Kin-Lic Chan, John A
M Motta, DM Ceperley, Gomez, Emanuel Gull, Sheng Guo, Carlos A. Jiménez-Hoyos, Tran Nguyen Lan, Jia Li, Fengjie Ma, Andrew J. Millis, Nikolay V. Prokofev, Ushnish Ray, Gustavo E. Scuseria, Sandro Sorella, Edwin M. Stoudenmire, Qiming Sun, Igor S. Tupitsyn, Steven R. White, Dominika Zgid, and Shiwei Zhang
Phys. Rev. X, 7, 031059.  
Simons Collaboration on the Many-Electron Problem. Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods
M Motta, DM Ceperley, GKL Chan, JA Gomez, E Gull, S Guo, CA Jiménez-Hoyos, TN Lan, J Li, F Ma, AJ Millis, NV Prokof’ev, U Ray, GE Scuseria, S Sorella, EM Stoudenmire, Q Sun, IS Tupitsyn, SR White, D Zgid, S Zhang
Phys. Rev. X 7 (3), 031059  
Reduced scaling Green's function methods for local and non-local correlation
A Shee, L Tran, D Zgid
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 254  
Ab initio self-energy embedding theory for realistic systems
L Tran, A Kananenka, D Zgid
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 254  
QM/QM embedding scheme for strongly correlated problems
D Zgid, L Tran, A Kananenka, A Welden
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 254  
Finite-temperature second-order Green's function approach to electronic correlations in solids
A Rusakov, L Tran, S Iskakov, D Zgid
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 254  
GW method using the Cholesky decomposition technique with applications to QM/QM embedding approaches
A Shee, L Tran, D Zgid
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 254  
Towards the solution of the many-electron problem in real materials: Equation of state of the hydrogen chain with state-of-the-art many-body methods
Mario Motta, David M Ceperley, Garnet Kin-Lic Chan, John A Gomez, Emanuel Gull, Sheng Guo, Carlos A Jiménez-Hoyos, Tran Nguyen Lan, Jia Li, Fengjie Ma, Andrew J Millis, Nikolay V Prokof’Ev, Ushnish Ray, Gustavo E Scuseria, Sandro Sorella, Edwin M Stoudenmire, Qiming Sun, Igor S Tupitsyn, Steven R White, Dominika Zgid, Shiwei Zhang
Phys. Rev. X 7, 031059  
Generalized self-energy embedding theory
LN Tran, D Zgid
The journal of physical chemistry letters 8 (10), 2200-2205  

2016

URigorous Ab Initio Quantum Embedding for Quantum Chemistry Using Green’s Function Theory: Screened Interaction, Nonlocal Self-Energy Relaxation, Orbital Basis, and Chemical Accuracy
LN Tran, AA Kananenka, D Zgid
Journal of chemical theory and computation 12 (10), 4856-4870  
Photoenhanced spin/valley polarization and tunneling magnetoresistance in ferromagnetic-normal-ferromagnetic silicene junction
LB Ho, TN Lan
Journal of Physics D: Applied Physics 49, 375106  
Efficient temperature-dependent Green’s function methods for realistic systems: Using cubic spline interpolation to approximate Matsubara Green’s functions
AA Kananenka, AR Welden, TN Lan, E Gull, D Zgid
Journal of chemical theory and computation 12 (5), 2250-2259  

2015

Communication: Towards ab initio self-energy embedding theory in quantum chemistry
LN Tran, AA Kananenka, D Zgid
The Journal of chemical physics 143 (24), 241102  
Molecular g-tensors from analytical response theory and quasi-degenerate perturbation theory in the framework of complete active space self-consistent field method
TN Lan, J Chalupský, T Yanai
Molecular Physics 113 (13-14), 1750-1767  
Density matrix renormalization group for ab initio Calculations and associated dynamic correlation methods: A review of theory and applications
T Yanai, Y Kurashige, W Mizukami, J Chalupský, TN Lan, M Saitow
International Journal of Quantum Chemistry 115 (5), 283-299  
Electronic, magnetic, and spin‐polarized transport properties of hybrid graphene/boron‐nitride nanoribbons having 5‐8‐5 line defects at the heterojunction
TN Lan, LB Ho, TH Hai
Physica status solidi (b) 252 (3), 573-581  
Scalar Relativistic Calculations of Hyperfine Coupling Constants Using Ab Initio Density Matrix Renormalization Group Method in Combination with Third-Order Douglas–Kroll–Hess Transformation: Case Studies on 4d Transition Metals
T Nguyen Lan, Y Kurashige, T Yanai
https://pubs.acs.org/doi/abs/10.1021/ct5007778