Related papers: Molecular Algebraic Geometry: Electronic Structure…
We propose an efficient reduced-order technique for electronic structure calculations of semiconductor nanostructures, suited for inclusion in full-band quantum transport simulators. The model is based on the linear combination of bulk…
We establish both a local and a global well-posedness theories for the nonlinear Hartree-Fock equations and its reduced analog in the setting of the modulation spaces on $\mathbb R^d$. In addition, we prove similar results when a harmonic…
We introduce the first geometric construction of codes in the sum-rank metric, which we called linearized Algebraic Geometry codes, using quotients of the ring of Ore polynomials with coefficients in the function field of an algebraic…
Using a variational method we study a sequence of the one-electron atomic and molecular-type systems H, H_2^+, H_3^(2+) and H_4^(3+) in the presence of a homogeneous magnetic field ranging B = 0 - 4.414x10^{13} G. These systems are taken as…
This study presents an evaluation of derivative-free optimization algorithms for the direct minimization of Hartree-Fock-Roothaan energy functionals involving nonlinear orbital parameters and quantum numbers with noninteger order. The…
Spherical Hartree--Fock calculations with projection onto zero total linear momentum before the variation are performed for the nuclei 4He, 12C, 16O, 28Si, 32S and 40Ca using a density--independent effective nucleon--nucleon interaction.…
A new approach, motivated by Fock space localization, for constructing a reduced many-particle Hilbert space is proposed and tested. The self-consistent Hartree-Fock (SCHF) approach is used to obtain a single-electron basis from which the…
This book is mainly an exposition of the author's works and his joint works with his former students on explicit representations of finite-dimensional simple Lie algebras, related partial differential equations, linear orthogonal algebraic…
A linear-scaling algorithm is presented for computing the Hartree-Fock (HF) exchange matrix using concentric atomic density fitting. The algorithm utilizes the stronger distance dependence of the three-center electron repulsion integrals…
Haptic-assisted virtual assembly and prototyping has seen significant attention over the past two decades. However, in spite of the appealing prospects, its adoption has been slower than expected. We identify the main roadblocks as the…
We present a symmetry projection technique for enforcing rotational and parity symmetries in nuclear-electronic Hartree-Fock wave functions, which treat electrons and nuclei on equal footing. The molecular Hamiltonian obeys rotational and…
Let $\boldsymbol\Lambda_3(\mathbb C)\,(=\mathbb C^{27})$ be the space of structure vectors of $3$-dimensional algebras over $\mathbb C$ considered as a $G$-module via the action of $G={\rm GL}(3,\mathbb C)$ on $\boldsymbol\Lambda_3(\mathbb…
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…
In this paper, higher-order perturbation theory is applied and tailored to one-dimensional ring-shaped Bose-Hubbard systems. Spectral and geometrical properties are used to structurally simplify the contributions and reduce computational…
Power decoding is a partial decoding paradigm for arbitrary algebraic geometry codes for decoding beyond half the minimum distance, which usually returns the unique closest codeword, but in rare cases fails to return anything. The original…
We present a method for the calculation of electronic structure of systems that contain tens of thousands of atoms. The method is based on the division of the system into mutually overlapping fragments and the representation of the…
Electromagnetic fields with complex spatial variation routinely arise in Nature. We study the response of a small molecule to monochromatic fields of arbitrary three-dimensional geometry. First, we consider the allowed configurations of the…
We propose to relax geometries throughout chemical compound space (CCS) using alchemical perturbation density functional theory (APDFT). APDFT refers to perturbation theory involving changes in nuclear charges within approximate solutions…
Quantum computers hold promise to circumvent the limitations of conventional computing for difficult molecular problems. However, the accumulation of quantum logic errors on real devices represents a major challenge, particularly in the…
Carbon, being one of the most versatile elements of the periodic table, forms solids and molecules with often unusual properties. Recently, a novel family of three-dimensional graphitic carbon structures, the so-called hyperhoneycomb…