Related papers: Operator Formalism for Noncollinear Functionals in…
It is demonstrated that nonlinear dynamical systems with analytic nonlinearities can be brought down to the abstract Schr\"odinger equation in Hilbert space with boson Hamiltonian. The Fourier coefficients of the expansion of solutions to…
This manuscript explores a variational quantum formulation for nonlinear elasticity problems arising from hyperelastic material models, targeting near term noisy intermediate scale quantum (NISQ) devices. The approach leverages the…
The most general operator product expansion in conformal field theory is obtained using the embedding space formalism and a new uplift for general quasi-primary operators. The uplift introduced here, based on quasi-primary operators with…
A generalization of the Kohn--Sham approach is derived where the correlation-energy functional depends on the one-particle density matrix of noninteracting states and on the external potential from the interacting target-state. The…
Over the last decade, nonparametric methods have gained increasing attention for modeling complex data structures due to their flexibility and minimal structural assumptions. In this paper, we study a general multivariate nonparametric…
Development of the electronic kinetic-energy density functional is a subject of major interest in theoretical physics and chemistry. In this work, the nonlocal kinetic-energy functional is developed in terms of the response function for the…
Multivariate functions emerge naturally in a wide variety of data-driven models. Popular choices are expressions in the form of basis expansions or neural networks. While highly effective, the resulting functions tend to be hard to…
We are dealing in this work with such formal and conceptual extensions of nonrelativistic quantum mechanics (QM) which contain QM with its standard formalism and interpretation as a subtheory. QM is here primarily equivalently reformulated…
We present recent developments of the NTChem program for performing large scale hybrid Density Functional Theory calculations on the supercomputer Fugaku. We combine these developments with our recently proposed Complexity Reduction…
We present a data-efficient framework for constructing general classical spin Hamiltonians by combining the spin-cluster expansion (SCE) with fully self-consistent noncollinear spin density functional theory (DFT). The key idea is to fit…
Field-correlator method is used to calculate nonperturbative dynamics of quarks in a baryon. General expression for the 3q Green's function is obtained using Fock-Feynman-Schwinger (world-line) path integral formalism, where all dynamics is…
Nonlinear elliptic problems arise in many fields, including plasma physics, astrophysics, and optimal transport. In this article, we propose a novel operator-splitting/finite element method for solving such problems. We begin by introducing…
A central theme in current work in quantum information and quantum foundations is to see quantum mechanics as occupying one point in a space of possible theories, and to use this perspective to understand the special features and properties…
Electronic circular dichroism is an important optical phenomenon offering insights into chiral molecular materials. On the other hand, metal-organic frameworks (MOFs) are a novel group of crystalline porous thin-film materials that provide…
The fractional quantum Hall effect remains a captivating area in condensed matter physics, characterized by strongly correlated topological order, which manifests as fractionalized excitations and anyonic statistics. Numerical simulations,…
Density functional theory (DFT) provides convenient electronic structure methods for the study of molecular systems and materials. Regular Kohn-Sham DFT calculations rely on unitary transformations to determine the ground-state electronic…
Recent work has established Moreau-Yosida regularization as a mathematical tool to achieve rigorous functional differentiability in density-functional theory. In this article, we extend this tool to paramagnetic current-density-functional…
We present a $\Delta$-machine learning model for obtaining Kohn-Sham accuracy from orbital-free density functional theory (DFT) calculations. In particular, we employ a machine learned force field (MLFF) scheme based on the kernel method to…
We study electric polarization and nonlinear optical effects in spin systems with broken inversion symmetry. We apply strong coupling expansion to the underlying electronic Hamiltonians, and systematically derive expressions for electric…
The success of quantum physics in description of various physical interaction phenomena relies primarily on the accuracy of analytical methods used. In quantum mechanics, many of such interactions such as those found in quantum…