Fabian Maximilian Faulstich

University of Oslo · Department of Chemistry

We develop a static quantum embedding scheme that utilizes different levels of approximations to coupled cluster (CC) theory for an active fragment region and its environment. To reduce the computational cost, we solve the local fragment problem using a high-level CC method and address the environment problem with a lower-level Møller–Plesset (MP)...

The exploration of the root structure of coupled cluster (CC) equations holds both foundational and practical significance for computational quantum chemistry. This study provides insight into the intricate root structures of these nonlinear equations at both the CCD and CCSD level of theory. We utilize computational techniques from algebraic geome...

We develop algebraic geometry for coupled cluster (CC) theory of quantum many-body systems. The high-dimensional eigenvalue problems that encode the electronic Schrödinger equation are approximated by a hierarchy of polynomial systems at various levels of truncation. The exponential parametrization of the eigenstates gives rise to truncation variet...

This article presents an educational overview of the latest mathematical developments in coupled cluster (CC) theory, beginning with Schneider's seminal work from 2009 that introduced the first local analysis of CC theory. We provide a tutorial review of second quantization and the CC ansatz, laying the groundwork for understanding the mathematical...

The exploration of the root structure of coupled cluster equations holds both foundational and practical significance for computational quantum chemistry. This study provides insight into the intricate root structures of these non-linear equations at both the CCD and CCSD level of theory. We utilize computational techniques from algebraic geometry,...

Homotopy methods have proven to be a powerful tool for understanding the multitude of solutions provided by the coupled-cluster polynomial equations. This endeavor has been pioneered by quantum chemists that have undertaken both elaborate numerical as well as mathematical investigations. Recently, from the perspective of applied mathematics, new in...

The nature of correlated states in twisted bilayer graphene (TBG) at the magic angle has received intense attention in recent years. We present a numerical study of an interacting Bistritzer-MacDonald (IBM) model of TBG using a suite of methods in quantum chemistry, including Hartree-Fock, coupled cluster singles, doubles (CCSD), and perturbative t...

This article discusses some mathematical properties of the Density Matrix Embedding Theory (DMET). We prove that, under certain assumptions, (i) the exact ground-state density matrix is a fixed-point of the DMET map for non-interacting systems, (ii) there exists a unique physical solution in the weakly-interacting regime, and (iii) DMET is exact at...

We propose a novel a posteriori error assessment for the single-reference coupled-cluster (SRCC) method called the $S$-diagnostic. We provide a derivation of the $S$-diagnostic that is rooted in the mathematical analysis of different SRCC variants. We numerically scrutinized the $S$-diagnostic, testing its performance for (1) geometry optimizations...

To circumvent a potentially dense two-body interaction tensor and obtain lower asymptotic costs for quantum simulations of chemistry, the discontinuous Galerkin (DG) basis set with a rectangular partitioning strategy was recently introduced [McClean et al, New J. Phys. 22, 093015, 2020]. We propose and numerically scrutinize a more general DG basis...

Coupled cluster theory produced arguably the most widely used high-accuracy computational quantum chemistry methods. Despite the approach's overall great computational success, its mathematical understanding is so far limited to results within the realm of functional analysis. The coupled cluster amplitudes, which are the targeted objects in couple...

The nature of correlated states in twisted bilayer graphene (TBG) at the magic angle has received intense attention in recent years. We present a numerical study of an interacting Bistritzer-MacDonald (IBM) model of TBG using a suite of methods in quantum chemistry, including Hartree-Fock, coupled cluster singles, doubles (CCSD), and perturbative t...

Density matrix embedding theory (DMET) formally requires the matching of density matrix blocks obtained from high-level and low-level theories, but this is sometimes not achievable in practical calculations. In such a case, the global band gap of the low-level theory vanishes, and this can require additional numerical considerations. We find that b...

Molecular orbitals based on the linear combination of Gaussian type orbitals are arguably the most employed discretization in quantum chemistry simulations, both on quantum and classical devices. To circumvent a potentially dense two-body interaction tensor and obtain lower asymptotic costs for quantum simulations of chemistry, the discontinuous Ga...

All-electron electronic structure methods based on the linear combination of atomic orbitals method with Gaussian basis set discretization offer a well established, compact representation that forms much of the foundation of modern correlated quantum chemistry calculations—on both classical and quantum computers. Despite their ability to describe e...

We investigate and prove Lieb–Oxford bounds in one dimension by studying convex potentials that approximate the ill-defined Coulomb potential. A Lieb–Oxford inequality establishes a bound of the indirect interaction energy for electrons in terms of the one-body particle density ρψ of a wave function ψ. Our results include modified soft Coulomb pote...

Methods for electronic structure based on Gaussian and molecular orbital discretizations offer a well established, compact representation that forms much of the foundation of correlated quantum chemistry calculations on both classical and quantum computers. Despite their ability to describe essential physics with relatively few basis functions, the...

In this article, we investigate the numerical and theoretical aspects of the coupled-cluster method tailored by matrix-product states. We investigate formal properties of the used method, such as energy size consistency and the equivalence of linked and unlinked formulation. The existing mathematical analysis is here elaborated in a quantum chemica...

In this article, we investigate the numerical and theoretical aspects of the coupled-cluster method tailored by matrix-product states. We investigate chemical properties of the used method, such as energy size extensivity and the equivalence of linked and unlinked formulation. The existing mathematical analysis is here elaborated in a quantum chemi...

The Coupled-Cluster theory is one of the most successful high precision methods used to solve the stationary Schr\"odinger equation. In this article, we address the mathematical foundation of this theory and the advances made in the past decade. Rather than solely relying on spectral gap assumptions, we highlight the importance of coercivity assump...

The Coupled-Cluster theory is one of the most successful high precision methods used to solve the stationary Schr\"odinger equation. In this article, we address the mathematical foundation of this theory with focus on the advances made in the past decade. Rather than solely relying on spectral gap assumptions (non-degeneracy of the ground state), w...

We analyze the tailored coupled-cluster (TCC) method, which is a multi-reference formalism that combines the single-reference coupled-cluster (CC) approach with a full configuration interaction (FCI) solution covering the static correlation. This covers in particular the high efficiency coupled-cluster method tailored by tensor-network states (TNS-...

We analyze the tailored coupled-cluster (TCC) method, which is a multi-reference formalism that combines the single-reference coupled-cluster (CC) approach with a full configuration interaction (FCI) solution covering the static correlation. This covers in particular the high efficiency coupled-cluster method tailored by tensor-network states (TNS-...

We derive in the Heisenberg picture a widely used phenomenological coupling element to treat feedback effects in quantum optical platforms. Our derivation is based on a microscopic Hamiltonian, which describes the mirror-emitter dynamics based on a dielectric, a mediating fully quantized electromagnetic field, and a single two-level system in front...

We derive in the Heisenberg picture a widely used phenomenological coupling element to treat feedback effects in quantum optical platforms. Our derivation is based on a microscopic Hamiltonian, which describes the mirror-emitter dynamics based on a dielectric, a mediating fully quantized electromagnetic field, and a single two-level system in front...