Related papers: An efficient and accurate decomposition of the Fer…
An implicit purification scheme is proposed for calculation of the temperature-dependent, grand canonical single-particle density matrix, given as a Fermi operator expansion in terms of the Hamiltonian. The computational complexity is shown…
Simulating noninteracting fermion systems is a common task in computational many-body physics. In absence of translational symmetries, modeling free fermions on $N$ modes usually requires poly$(N)$ computational resources. While often…
We present two algorithms, one quantum and one classical, for estimating partition functions of quantum spin Hamiltonians. The former is a DQC1 (Deterministic quantum computation with one clean qubit) algorithm, and the first such for…
We present an improved field-theoretic approach to the grand-canonical potential suitable for linear scaling molecular dynamics simulations using forces from self-consistent electronic structure calculations. It is based on an exact…
We present a cooling algorithm for ground state preparation of fermionic Hamiltonians. Our algorithm makes use of the Hamiltonian simulation of the considered system coupled to an ancillary fridge, which is regularly reset to its known…
We present a novel approach to address the challenges of variable occupation numbers in direct optimization of density functional theory (DFT). By parameterizing both the eigenfunctions and the occupation matrix, our method minimizes the…
Localized basis sets in the projector augmented wave formalism allow for computationally efficient calculations within density functional theory (DFT). However, achieving high numerical accuracy requires an extensive basis set, which also…
Numerically exact continuous-time Quantum Monte Carlo algorithm for finite fermionic systems with non-local interactions is proposed. The scheme is particularly applicable for general multi-band time-dependent correlations since it does not…
We introduce novel algorithms for the quantum simulation of molecular systems which are asymptotically more efficient than those based on the Trotter-Suzuki decomposition. We present the first application of a recently developed technique…
In this paper, we develop high-order splitting methods for linear port-Hamiltonian systems, focusing on preserving their intrinsic structure, particularly the dissipation inequality. Port-Hamiltonian systems are characterized by their…
We compute the $n_h$ terms to the massive three loop vector-, axialvector-, scalar- and pseudoscalar form factors in a direct analytic calculation using the method of large moments. This method has the advantage, that the master integrals…
We propose a high order numerical decomposition of exponentials of hermitean operators in terms of a product of exponentials of simple terms, following an idea which has been pioneered by M. Suzuki, however implementing it for complex…
In this paper the modification of the method conventionally used for the modeling of the massive fermions production and decays is proposed. The step by step algorithm is presented. Under the strict conditions the proposed method of…
We calculate the effective electromagnetic Lagrangian up to the lowest-order corrections in the derivatives for two fermionic systems of interest in condensed matter physics in the linearized approximation of the tight-binding Hamiltonian…
We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…
This paper introduces the hierarchical interpolative factorization for elliptic partial differential equations (HIF-DE) in two (2D) and three dimensions (3D). This factorization takes the form of an approximate generalized LU/LDL…
In past work we introduced a method which allows for exact computations of entanglement Hamiltonians. The method relies on computing the resolvent for the projected (on the entangling region) Green's function using a solution to the…
Fermionic linear optics corresponds to the dynamics of free fermions, and is known to be efficiently simulable classically. We define fermionic anyon models by deforming the fermionic algebra of creation and annihilation operators, and…
Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…
Representing massless Dirac fermions on a spatial lattice poses a potential challenge known as the Fermion Doubling problem. Addition of a quadratic term to the Dirac Hamiltonian circumvents this problem. We show that the modified…