Related papers: Quantum Algorithms to Determine Spin-Resolved Exch…
The Fermi-Hubbard model is of fundamental importance in condensed-matter physics, yet is extremely challenging to solve numerically. Finding the ground state of the Hubbard model using variational methods has been predicted to be one of the…
An accurate description of strong correlation is quintessential for the exploration of emerging chemical phenomena. While near-term variational quantum algorithms provide a theoretically scalable framework for quantum chemical problems, the…
We propose a new approach to approximate the exchange and correlation (XC) functional in density functional theory. The XC potential is considered as an electrostatic potential, generated by a fictitious XC density, which is in turn a…
Exotic phases of matter can emerge from strong correlations in quantum many-body systems. Quantum gas microscopy affords the opportunity to study these correlations with unprecedented detail. Here we report site-resolved observations of…
Accurately describing strong electron correlation in complex systems remains a prominent challenge in computational chemistry as near-term quantum algorithms treating total correlation often require prohibitively deep circuits. Here we…
The accurate first-principles description of strongly-correlated materials is an important and challenging problem in condensed matter physics. Ab initio downfolding has emerged as a way of deriving compressed many-body Hamiltonians that…
Understanding the physics of strongly correlated materials is one of the grand challenge problems for physics today. A large class of scientifically interesting materials, from high-$T_c$ superconductors to spin liquids, involve medium to…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
A new class of orbital-dependent exchange-correlation (xc) potentials for applications in noncollinear spin-density-functional theory is developed. Starting from the optimized effective potential (OEP) formalism for the exact exchange…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…
The emergence of a collective behavior in a many-body system is responsible of the quantum criticality separating different phases of matter. Interacting spin systems in a magnetic field offer a tantalizing opportunity to test different…
Efficient and accurate computational methods for dealing with interacting electron problems on a lattice are of broad interest to the condensed matter community. For interacting Hubbard models, we introduce a cluster slave-particle approach…
The complicated ways in which electrons interact in many-body systems such as molecules and materials have long been viewed through the lens of local electron correlation and associated correlation functions. However, quantum information…
Recent advances in analog and digital quantum-simulation platforms have enabled exploration of the spectrum of entanglement Hamiltonians via variational algorithms. In this work we analyze the convergence properties of the variationally…
We propose a lattice density-functional theory for {\it ab initio} quantum chemistry or physics as a route to an efficient approach that approximates the full configuration interaction energy and orbital occupations for molecules with…
The famous, yet unsolved, Fermi-Hubbard model for strongly-correlated electronic systems is a prominent target for quantum computers. However, accurately representing the Fermi-Hubbard ground state for large instances may be beyond the…
Entanglement is a distinguishing feature of quantum many-body systems, and uncovering the entanglement structure for large particle numbers in quantum simulation experiments is a fundamental challenge in quantum information science. Here we…
Improving the efficiency and accuracy of energy calculations has been of significant and continued interest in the area of materials informatics, a field that applies machine learning techniques to computational materials data. Here, we…
We formulate a set of equations that facilitate an exact numerical solution of the Kohn-Sham potential for a finite Hubbard chain with nearest neighbour hopping and arbitrary site potentials. The approach relies on a mapping of the…
We propose an active-space approximation to reduce the quantum resources required for variational quantum eigensolver (VQE). Starting from the double exponential unitary coupled-cluster ansatz and employing the downfolding technique, we…