42 citations · 154 across the 17 of their papers we have counts for
17 papers
Unified Framework for Functional Theories of Quantum Systems
Chih-Chun Wang, Julia Liebert, Markus Penz +1
We introduce and study a unified framework for density-functional theory and its variants for quantum systems on finite-dimensional Hilbert spaces. These theories seek to reduce th…
Capturing electron correlation at mean-field cost: Assessment of i-DMFT and the underlying correlation conjecture
Paul G. Graf, Florian Matz, Lexin Ding +3
Accurately treating strong electron correlation in quantum chemistry typically requires multireference wave-function methods with steep computational scaling. The recently proposed…
Operational bounds and diagnostics for coherence in energy transfer
Julia Liebert, Gregory D. Scholes
Excitation energy transfer in light-harvesting aggregates is highly efficient, yet whether quantum coherence plays an operational role in transport remains debated. A central chall…
Operational impact of quantum resources in chemical dynamics
Julia Liebert, Gregory D. Scholes
Quantum coherence and other non-classical features are widely discussed in chemical dynamics, yet it remains difficult to quantify when such resources are operationally relevant fo…
Refining ensemble -representability of one-body density matrices from partial information
Julia Liebert, Anna O. Schouten, Irma Avdic +2
The -representability problem places fundamental constraints on reduced density matrices (RDMs) that originate from physical many-fermion quantum states. Motivated by recent dev…
Spin adaptation of the cumulant expansions of reduced density matrices
Julia Liebert, Christian Schilling, David A. Mazziotti
We develop a systematic framework for the spin adaptation of the cumulants of p-particle reduced density matrices (RDMs), with explicit constructions for p = 1 to 3. These spin-ada…
A toolbox of spin-adapted generalized Pauli constraints
Julia Liebert, Yannick Lemke, Murat Altunbulak +3
We establish a toolbox for studying and applying spin-adapted generalized Pauli constraints (GPCs) in few-electron quantum systems. By exploiting the spin symmetry of realistic …
Solving one-body ensemble N-representability problems with spin
Julia Liebert, Federico Castillo, Jean-Philippe Labbé +2
The Pauli exclusion principle is fundamental to understanding electronic quantum systems. It namely constrains the expected occupancies of orbitals according to $0 \leq…
What Can Quantum Information Theory Offer to Quantum Chemistry?
Damiano Aliverti-Piuri, Kaustav Chatterjee, Lexin Ding +3
It is the ultimate goal of this work to foster synergy between quantum chemistry and the flourishing field of quantum information theory. For this, we first translate quantum infor…
Refining and relating fundamentals of functional theory
Julia Liebert, Adam Yanis Chaou, Christian Schilling
To advance the foundation of one-particle reduced density matrix functional theory (1RDMFT) we refine and relate some of its fundamental features and underlying concepts. We define…
Deriving density-matrix functionals for excited states
Julia Liebert, Christian Schilling
We initiate the recently proposed -ensemble one-particle reduced density matrix functional theory (-RDMFT) by deriving the first functional approxim…
Reduced Density Matrix Functional Theory for Bosons: Foundations and Applications
Julia Liebert
Density functional theory constitutes the workhorse of modern electronic structure calculations due to its favourable computational cost despite the fact that it usually fails to d…
An exact one-particle theory of bosonic excitations: From a generalized Hohenberg-Kohn theorem to convexified N-representability
Julia Liebert, Christian Schilling
Motivated by the Penrose-Onsager criterion for Bose-Einstein condensation we propose a functional theory for targeting low-lying excitation energies of bosonic quantum systems thro…
Comment on "Self-Consistent-Field Method for Correlated Many-Electron Systems with an Entropic Cumulant Energy"
Lexin Ding, Julia Liebert, Christian Schilling
In [Phys. Rev. Lett. 128, 013001 (2022)] a novel ground state method was proposed. It has been suggested that this -DMFT would be a method within one-particle reduced density ma…
An effective solution to convex -body -representability
Federico Castillo, Jean-Philippe Labbé, Julia Liebert +3
From a geometric point of view, Pauli's exclusion principle defines a hypersimplex. This convex polytope describes the compatibility of -fermion and -fermion density matrices…
Foundation of one-particle reduced density matrix functional theory for excited states
Julia Liebert, Federico Castillo, Jean-Philippe Labbé +1
In [Phys. Rev. Lett. 127, 023001 (2021)] a reduced density matrix functional theory (RDMFT) has been proposed for calculating energies of selected eigenstates of interacting many-f…
Functional Theory for Bose-Einstein Condensates
Julia Liebert, Christian Schilling
One-particle reduced density matrix functional theory would potentially be the ideal approach for describing Bose-Einstein condensates. It namely replaces the macroscopically compl…