Related papers: An efficient and accurate decomposition of the Fer…
The study of fractional order differential operators is receiving renewed attention in many scientific fields. In order to accommodate researchers doing work in these areas, there is a need for highly scalable numerical methods for solving…
The marriage of density functional theory (DFT) and deep learning methods has the potential to revolutionize modern computational materials science. Here we develop a deep neural network approach to represent DFT Hamiltonian (DeepH) of…
Locality of compact one-electron orbitals expanded strictly in terms of local subsets of basis functions can be exploited in density functional theory (DFT) to achieve linear growth of computation time with systems size, crucial in…
Since any fermionic operator \psi can be written as \psi=q+ip, where q and p are hermitian operators, we use the eigenvalues of q and p to construct a functional formalism for calculating matrix elements that involve fermionic fields. The…
We describe a simple method for simulating time-independent Hamiltonian $H$ that could be decomposed as $H = \sum_{i=1}^m H_i$ where each $H_i$ can be efficiently simulated. Approaches relying on product formula generally work by splitting…
We derive a boson Hamiltonian from a Nuclear Hamiltonian whose potential is expanded in pairing multipoles and determine the fermion-boson mapping of operators. We use a new method of bosonization based on the evaluation of the partition…
We introduce a variant of dipole representation for composite fermions in a half-filled Landau level, taking into account the symmetry under exchange of particles and holes. This is implemented by a special constraint on composite fermion…
Since Fermions are based on anti-commutation relations, their entanglement can not be studied in the usual way, such that the available theory has to be modified appropriately. Recent publications consider in particular the structure of…
We present an algorithm to compute $\mathrm{LCLM}$-decompositions for linear differentials operators with coefficients in the rational function field of characteristic $p$, $\mathbb{F}_{p^n}(t)$. We show that for an operator $L$ of order…
We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT). To this end, we develop an…
We present explicit expressions for the central piece of a variational method developed by Shi et al. which extends variational wave functions that are efficiently computable on classical computers beyond mean-field to generalized Gaussian…
The construction of the Hamiltonian matrix \textbf{H} is an essential, yet computationally expensive step in \textit{ab-initio} device simulations based on density-functional theory (DFT). In homogeneous structures, the fact that a unit…
We study the ground-state entanglement Hamiltonian for an interval of $N$ sites in a free-fermion chain with arbitrary filling. By relating it to a commuting operator, we find explicit expressions for its matrix elements in the large-$N$…
We propose a method of construction of a normalized vibrational Hamiltonian of a highly excited molecular system with $n$ degrees of freedom in the case of a a $p:q$ resonance. We present also the counting of all the independent operators…
We present a new direct logarithmically optimal in theory and fast in practice algorithm to implement the high order finite element method on multi-dimensional rectangular parallelepipeds for solving PDEs of the Poisson kind. The key points…
In this work, we use the master function approach to describe the CFT limit of the six-vertex model at the free fermion point. Using the ODE/IM correspondence, we obtain an explicit form of the master function. This allows us to compute the…
We present a novel methodology to compute relaxed dislocations core configurations, and their energies in crystalline metallic materials using large-scale \emph{ab-intio} simulations. The approach is based on MacroDFT, a coarse-grained…
Composite fermion wavefuctions have been used to describe electrons in a strong magnetic field. We show that the polynomial part of these wavefunctions can be obtained by applying a normal ordered product of suitably defined annihilation…
Solving the electronic structure problem via unitary evolution of the electronic Hamiltonian is one of the promising applications of digital quantum computers. One of the practical strategies to implement the unitary evolution is via…
Hamiltonian truncation is a non-perturbative numerical method for calculating observables of a quantum field theory. The starting point for this method is to truncate the interacting Hamiltonian to a finite-dimensional space of states…