相关论文: Orbital optimization in the perfect pairing hierar…

Novel implementations based on dense tensor storage are presented for the singlet-reference perfect quadruples (PQ) [Parkhill, Lawler, and Head-Gordon, J. Chem. Phys. 130, 084101 (2009)] and perfect hextuples (PH) [Parkhill and Head-Gordon,…

The pairing hierarchy of perfect pairing (PP), perfect quadruples (PQ) and perfect hextuples (PH) are sparsified coupled cluster models that are exact in a pairing active space for 2, 4, and 6 electron clusters, respectively. We describe…

For many-body methods such as MCSCF and CASSCF, in which the number of one-electron orbitals are optimized and independent of basis set used, there are no problems with using plane-wave basis sets. However, for methods currently used in…

Variational quantum eigensolvers (VQE) are among the most promising approaches for solving electronic structure problems on near-term quantum computers. A critical challenge for VQE in practice is that one needs to strike a balance between…

We study several approaches to orbital optimization in selected configuration interaction plus perturbation theory (SCI+PT) methods, and test them on the ground and excited states of three molecules using the semistochastic heatbath…

This study presents a novel algorithm for identifying the set of extreme points that constitute the exact convex hull of a point set in high-dimensional Euclidean space. The proposed method iteratively solves a sequence of dynamically…

For exchange-correlation functionals that depend explicitly on the Kohn-Sham orbitals, the potential $V_{\mathrm{xc}\sigma}(\re)$ must be obtained as the solution of the optimized effective potential (OEP) integral equation. This is very…

The optimized effective potential (OEP) method allows for calculation of the local, effective single particle potential of density functional theory for explicitly orbital-dependent approximations to the exchange-correlation energy…

We introduce affordable computational strategies for calculating orbital and pair-orbital energies in atomic and molecular systems. Our methods are based on the pair Coupled Cluster Doubles (pCCD) ansatz and its orbital-optimized variant.…

In a previous paper, I demonstrated the accuracy of simple, precessing, power ellipse (p-ellipse) approximations to orbits of low-to-moderate eccentricity in power-law potentials. Here I explore several extensions of these approximations to…

Let $P$ be an orthogonal polygon of $n$ vertices, without holes. The Orthogonal Polygon Covering with Squares (OPCS) problem takes as input such an orthogonal polygon $P$ with integral vertex coordinates, and asks to find the minimum number…

The practice of collider physics typically involves the marginalization of multi-dimensional collider data to uni-dimensional observables relevant for some physics task. In any cases, such as classification or anomaly detection, the…

We study the optimization of (strongly) quasar-convex functions, a class that arises naturally in many machine learning and data science applications due to its favorable properties. The fundamental properties of this class are first…

We present a novel algorithm for (i) detecting approximate symmetries inherently present among spatially localized molecular orbitals and (ii) enforcing these in numerically exact manners by means of unitary optimization techniques. The…

We derive an automatic procedure for generating a set of highly localized, non-orthogonal orbitals for linear scaling quantum Monte Carlo calculations. We demonstrate the advantage of these orbitals in calculations of the total energy of…

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…

A previously proposed computational procedure for constructing a set of nonorthogonal strongly localised one-electron molecular orbitals (O. Danyliv, L. Kantorovich - physics/0401107) is applied to a perfect $\alpha$-quartz crystal…

We demonstrate how to determine numerically nearly exact orthonormal orbitals that are optimal for evaluation of the energy of arbitrary (correlated) states of atoms and molecules by minimization of the energy Lagrangian. Orbitals are…

Tobasco et al. [Physics Letters A, 382:382-386, 2018; see https://doi.org/10.1016/j.physleta.2017.12.023] recently suggested that trajectories of ODE systems that optimize the infinite-time average of a certain observable can be localized…

Variational quantum eigensolver ans\"atze hold considerable promise for ground-state energy calculations on near-term quantum hardware, yet most promising ansatz designs currently strongly depend on how well the molecular orbital basis…