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Density Functional Theory (DFT) is widely used for first-principles simulations in chemistry and materials science, but its computational cost remains a key limitation for large systems. Motivated by recent advances in ML-based…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
Quantum computing brings a promise of new approaches into computational quantum chemistry. While universal, fault-tolerant quantum computers are still not available, we want to utilize today's noisy quantum processors. One of their flagship…
Simulating electrochemical interfaces using density functional theory (DFT) requires incorporating the effects of electrochemical potential. The electrochemical potential acts as a new degree of freedom that can effectively tune DFT results…
Quantum algorithms for simulating large and complex molecular systems are still in their infancy, and surpassing state-of-the-art classical techniques remains an ever-receding goal post. A promising avenue of inquiry in the meanwhile is to…
Simulating the full dynamics of a quantum field theory over a wide range of energies requires exceptionally large quantum computing resources. Yet for many observables in particle physics, perturbative techniques are sufficient to…
The variational quantum eigensolver (VQE) is a method that uses a hybrid quantum-classical computational approach to find eigenvalues and eigenvalues of a Hamiltonian. VQE has been proposed as an alternative to fully quantum algorithms such…
Using quantum devices supported by classical computational resources is a promising approach to quantum-enabled computation. One example of such a hybrid quantum-classical approach is the variational quantum eigensolver (VQE) built to…
We propose an in-silico experiment to introduce classical density functional theory (cDFT). Den- sity functional theories, whether quantum or classical, rely on abstract concepts that are non- intuitive. However, they are at the heart 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…
An in-principle exact working equation to compute electronic affinity and ionization Fukui functions is derived within the $N$-centered (Nc) ensemble extension of density functional theory (DFT). It circumvents the kernel derivative…
A quantum system at equilibrium is represented by a corresponding classical system, chosen to reproduce the thermodynamic and structural properties. The objective is to develop a means for exploiting strong coupling classical methods (e.g.,…
This chapter presents controlled approximations of Kohn-Sham density functional theory (DFT) that enable very large scale simulations. The work is motivated by the study of defects in crystalline solids, though the ideas can be used in…
Quantum computers are promising tools for simulating many-body quantum systems due to their potential scaling advantage over classical computers. While significant effort has been expended on many-fermion systems, here we simulate a model…
We present a variational quantum eigensolver (VQE) approach for solving the Anderson Impurity Model (AIM) arising in Dynamical Mean-Field Theory (DMFT). Recognizing that the minimal two-site approximation often fails to resolve essential…
Variational quantum algorithms exploit the features of superposition and entanglement to optimize a cost function efficiently by manipulating the quantum states. They are suitable for noisy intermediate-scale quantum (NISQ) computers that…
This work studies the variational quantum eigensolver algorithm, designed to determine the ground state of a quantum mechanical system by combining classical and quantum hardware. Methods of reducing the number of required qubit…
The inverse problem of Kohn-Sham density functional theory (DFT) is often solved in an effort to benchmark and design approximate exchange-correlation potentials. The forward and inverse problems of DFT rely on the same equations but the…
A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…
The Variational Quantum Eigensolver (VQE) is widely regarded as a promising algorithm for calculating ground states of quantum systems that are intractable for classical computers. This promise is typically motivated by the hope of…