Related papers: A self-consistent systematic optimization of range…
The goal of Sparse Convex Optimization is to optimize a convex function $f$ under a sparsity constraint $s\leq s^*\gamma$, where $s^*$ is the target number of non-zero entries in a feasible solution (sparsity) and $\gamma\geq 1$ is an…
The general procedure underlying Hartree-Fock and Kohn-Sham density functional theory calculations consists in optimizing orbitals for a self-consistent solution of the Roothaan-Hall equations in an iterative process. It is often ignored…
This paper presents consideration of the Semi-Relaxed Sinkhorn (SR-Sinkhorn) algorithm for the semi-relaxed optimal transport (SROT) problem, which relaxes one marginal constraint of the standard OT problem. For evaluation of how the…
The systematics of different approximations within the self-energy-functional theory (SFT) is discussed for fermionic lattice models with local interactions. In the context of the SFT, an approximation is essentially given by specifying a…
The optimized effective potential method is formulated as a convex minimization problem. This formulation does not require assumptions about $v$-representability nor functional differentiability. The formulation provides a natural framework…
Hybrid density functionals replace a fraction of an underlying generalized-gradient approximation (GGA) exchange description with a Fock-exchange component. Range-separated hybrids (RSHs) also effectively screen the Fock-exchange component…
This paper studies the beamforming optimization challenge in reconfigurable intelligent surface (RIS)-aided multiple-input single-output (MISO) systems, where the RIS phase configuration is discrete. Conventional optimization methods for…
Using the Runge-Gross theorem that establishes the foundation of Time-dependent Density Functional Theory (TDDFT) we prove that for a given electronic Hamiltonian, choice of initial state, and choice of fragmentation, there is a unique…
With the increasingly powerful performances and enormous scales of pretrained models, promoting parameter efficiency in fine-tuning has become a crucial need for effective and efficient adaptation to various downstream tasks. One…
We develop a stochastic approach to time-dependent DFT with optimally-tuned range-separated hybrids containing non-local exchange, for calculating optical spectra. The attractive electron-hole interaction, which leads to the formation of…
To maximize the received power at a user equipment, the problem of optimizing a reconfigurable intelligent surface (RIS) with a limited phase range R < 2{\pi} and nonuniform discrete phase shifts with adjustable gains is addressed.…
The widespread use of (generalized) Kohn-Sham density functional theory (KS-DFT) lies in the fact that hierarchical sets of approximations of the exchange-correlation (XC) energy functional can be designed, offering versatile choices to…
In this work, solution of the finite horizon hybrid optimal control problem as the central element of the receding horizon optimal control (model predictive control) is investigated based on the indirect approach. The response of a hybrid…
Semi-discrete optimal transport (SOT), which maps a continuous probability measure to a discrete one, is a fundamental problem with wide-ranging applications. Entropic regularization is often employed to solve the SOT problem, leading to a…
A recently developed finite element approach for fully numerical atomic structure calculations [S. Lehtola, Int. J. Quantum Chem. 119, e25945 (2019)] is extended to the description of atoms with spherically symmetric densities via…
Reduced order models (ROMs) are widely used in scientific computing to tackle high-dimensional systems. However, traditional ROM methods may only partially capture the intrinsic geometric characteristics of the data. These characteristics…
We propose Regularized Overestimated Newton (RON), a Newton-type method with low per-iteration cost and strong global and local convergence guarantees for smooth convex optimization. RON interpolates between gradient descent and globally…
We study linear-response time-dependent density-functional theory (DFT) based on the single-determinant range-separated hybrid (RSH) scheme, i.e. combining a long-range Hartree-Fock exchange kernel with a short-range DFT…
A self-consistent calculation scheme for correlated electron systems is created based on the density-functional theory (DFT). Our scheme is a multi-reference DFT (MR-DFT) calculation in which the electron charge density is reproduced by an…
We analyze two algorithms for approximating the general optimal transport (OT) distance between two discrete distributions of size $n$, up to accuracy $\varepsilon$. For the first algorithm, which is based on the celebrated Sinkhorn's…