120 citations · 262 across the 14 of their papers we have counts for
14 papers
RPA as a Hessian Closure: Effective Functionals and Source-Variable Duality Across DFT, LR-TDDFT, 1RDMFT, and MBPT
Nan Sheng
We present a variational formulation of the random phase approximation (RPA) that places density functional theory (DFT), linear-response time-dependent density functional theory (…
Full-State and Reduced-Moment Encodings: A Representation-Level View of Equilibrium Quantum Many-Body Theory
Nan Sheng
Equilibrium quantum many-body methods differ not only in approximation, but in which information they represent explicitly. We formulate this distinction by fixing an equilibrium s…
Agentic Discovery of Exchange-Correlation Density Functionals
Titouan Duston, Jiashu Liang, Yuanheng Wang +6
The development of accurate exchange-correlation (XC) functionals remains a longstanding challenge in density functional theory (DFT). The vast majority of XC functionals have been…
A density-functional perspective on force fields
Nan Sheng
Force fields are usually formulated directly in nuclear configuration space, whereas density functional theory is naturally formulated in terms of external potentials, densities, a…
A unified variational framework for the inverse Kohn-Sham problem
Nan Sheng
The inverse Kohn-Sham (KS) problem seeks a local effective potential whose noninteracting ground state reproduces a prescribed electron density. Although many inversion formulation…
Exact density-functional theory as parallel ensemble variational hierarchies: from Lieb's formulation to Kohn-Sham theory
Nan Sheng
Exact density-functional theory is recast here as two parallel exact ensemble variational hierarchies: an interacting hierarchy rooted in Lieb's ensemble formulation and a noninter…
Approximation of High-Dimensional Gibbs Distributions with Functional Hierarchical Tensors
Nan Sheng, Xun Tang, Haoxuan Chen +1
The numerical representation of high-dimensional Gibbs distributions is challenging due to the curse of dimensionality manifesting through the intractable normalization constant ca…
Solving high-dimensional Hamilton-Jacobi-Bellman equation with functional hierarchical tensor
Xun Tang, Nan Sheng, Lexing Ying
This work proposes a novel numerical scheme for solving the high-dimensional Hamilton-Jacobi-Bellman equation with a functional hierarchical tensor ansatz. We consider the setting…
Quantum simulations of Fermionic Hamiltonians with efficient encoding and ansatz schemes
Benchen Huang, Nan Sheng, Marco Govoni +1
We propose a computational protocol for quantum simulations of Fermionic Hamiltonians on a quantum computer, enabling calculations which were previously not feasible with conventio…
Low rank Green's function representations applied to dynamical mean-field theory
Nan Sheng, Alexander Hampel, Sophie Beck +4
Several recent works have introduced highly compact representations of single-particle Green's functions in the imaginary time and Matsubara frequency domains, as well as efficient…
Green's function formulation of quantum defect embedding theory
Nan Sheng, Christian Vorwerk, Marco Govoni +1
We present a Green's function formulation of the quantum defect embedding theory (QDET) where a double counting scheme is rigorously derived within the approximation. We…
Quantum Embedding Theories to Simulate Condensed Systems on Quantum Computers
Christian Vorwerk, Nan Sheng, Marco Govoni +2
Quantum computers hold promise to improve the efficiency of quantum simulations of materials and to enable the investigation of systems and properties more complex than tractable a…
Quantum Embedding Theory for Strongly-correlated States in Materials
He Ma, Nan Sheng, Marco Govoni +1
Quantum embedding theories are promising approaches to investigate strongly-correlated electronic states of active regions of large-scale molecular or condensed systems. Notable ex…
First-principles Studies of Strongly Correlated States in Defect Spin Qubits in Diamond
He Ma, Nan Sheng, Marco Govoni +1
Using a recently developed quantum embedding theory, we present first principles calculations of strongly correlated states of spin defects in diamond. Within this theory, effectiv…