Publications

Preprints

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.

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.

2026

Accurate Prediction of Inverted Singlet–Triplet Excited States Using Self-Consistent Spin-Opposite Perturbation Theory

Nhan Tri Tran, Hoang Thanh Nguyen, Lan Nguyen Tran

The Journal of Physical Chemistry A, 130(31).

Flexible genetic algorithm for quantum support vector machines

Minh Duc Nguyen, Tuan Hai Vu, Bin Ho Le and Lan Nguyen Tran

Machine Learning: Science and Technology, 7(4), 045030.

Feedback-based quantum control for safe and synergistic drug combination design

Mai Nguyen Phuong Nhi, Lan Nguyen Tran, Le Bin Ho

Journal of Computational Science,100,102965.

Accurate prediction of K-edge excitation energies using state-specific self-consistent perturbation theory

Lan Nguyen Tran

Journal of Physics: Conference Series (Vol. 3284, No. 1, p. 012020). IOP Publishing

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.

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

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