96 citations · 490 across the 21 of their papers we have counts for
15 papers · 1 filter
Self-consistent double-hybrid density functional theory via one-body second-order Møller-Plesset perturbation theory and projection-based embedding
Huy Gia Bui, Lan Nguyen Tran
We present the development of self-consistent one-body double-hybrid (OBDH) density functional theory (DFT). In this approach, the one-body second-order Møller-Plesset (OBMP2) pert…
Note on a rigorous derivation of self-consistent double-hybrid functional theory via generalized Kohn-Sham theory and cumulant approximation
Lan Nguyen Tran
In this short note, we present a rigorous derivation of the one-body double-hybrid density functional (OBDHF) theory, a self-consistent double-hybrid density functional framework t…
Accurate prediction of K-edge excitation energies using state-specific self-consistent perturbation theory
Lan Nguyen Tran
We present the application of the recently developed one-body Møller--Plesset perturbation theory (OBMP2) to the prediction of K-edge excited states. OBMP2 is a self-consistent per…
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 violation of Hund's rule, resulting in an inverted singlet-triplet (INVEST) gap, represents a paradigm shift in photophysics with major implications for OLED technology. INVEST…
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
Intermolecular charge-transfer (xCT) excited states important for various practical applications are challenging for many standard computational methods. It is highly desirable to…
Reaching high accuracy for energetic properties at second-order perturbation cost by merging self-consistency and spin-opposite scaling
Nhan Tri Tran, Hoang Thanh Nguyen, Lan Nguyen Tran
Quantum chemical methods dealing with challenging systems while retaining low computational costs have attracted attention. In particular, many efforts have been devoted to develop…
Can second-order perturbation theory accurately predict electron density of open-shell molecules? The importance of self-consistency
Lan Nguyen Tran
Electron density distribution plays an essential role in predicting molecular properties. It is also a simple observable from which machine-learning models for molecular electronic…
Improving perturbation theory for open-shell molecules via self-consistency
Lan Nguyen Tran
We present an extension of our one-body Møller-Plesset second-order perturbation (OBMP2) method for open-shell systems. We derived the OBMP2 Hamiltonian through the canonical trans…
Improving excited state potential energy surfaces via optimal orbital shapes
Lan Nguyen Tran, Eric Neuscamman
We demonstrate that, rather than resorting to high-cost dynamic correlation methods, qualitative failures in excited-state potential energy surface predictions can often be remedie…
Self-energy embedding theory (SEET) for periodic systems
Alexander A. Rusakov, Sergei Iskakov, Lan Nguyen Tran +1
We present an implementation of the self-energy embedding theory (SEET) for periodic systems and provide a fully self-consistent embedding solution for a simple realistic periodic…
Spin-unrestricted self-energy embedding theory
Tran Nguyen Lan, Sergei Iskakov, Dominika Zgid
We present a new theoretical approach, unrestricted self-energy embedding theory (USEET) that is a Green's function embedding theory used to study problems in which an open, embedd…
Generalized self-energy embedding theory
Tran Nguyen Lan, Dominika Zgid
Ab initio quantum chemistry calculations for systems with large active spaces are notoriously difficult and cannot be successfully tackled by standard methods. In this letter, we g…
Rigorous ab initio quantum embedding for quantum chemistry using Green's function theory: screened interaction, non-local self-energy relaxation, orbital basis, and chemical accuracy
Tran Nguyen Lan, Alexei A. Kananenka, Dominika Zgid
We present a detailed discussion of self-energy embedding theory (SEET) which is a quantum embedding scheme allowing us to describe a chosen subsystem very accurately while keeping…
Efficient temperature-dependent Green's function methods for realistic systems: using cubic spline interpolation to approximate Matsubara Green's functions
Alexei A. Kananenka, Alicia Rae Welden, Tran Nguyen Lan +2
The popular, stable, robust and computationally inexpensive cubic spline interpolation algorithm is adopted and used for finite temperature Green's function calculations of realist…
Towards ab initio self-energy embedding theory in quantum chemistry
Tran Nguyen Lan, Alexei A. Kananenka, Dominika Zgid
The self-energy embedding theory (SEET), in which the active space self-energy is embedded in the self-energy obtained from a perturbative method treating the non-local correlation…