Related papers: One-hundred-nm-scale electronic structure and tran…
Based on our earlier works [Phys. Rev. B 75, 195127 (2007) & J. Chem. Phys. 128, 234703 (2008)], we propose a formally exact and numerically convenient approach to simulate time-dependent quantum transport from first-principles. The…
We develop a unified scaling framework for the end-position distributions of tethered polymers confined in finite cylindrical geometries. Two observables are analysed: the longitudinal distribution P(x), along the confinement axis, and the…
Digital quantum computers offer a promising route for studying complex many-body systems that are otherwise inaccessible by their classical counterparts. Capabilities including mid-circuit measurements and feedback allow for simulating the…
The study of quantum circuit simulation using classical computers is a key research topic that helps define the boundary of verifiable quantum advantage, solve quantum many-body problems, and inform development of quantum hardware and…
We propose a novel numerical algorithm for computing the electronic structure related eigenvalue problem of incommensurate systems. Unlike the conventional practice that approximates the system by a large commensurate supercell, our…
The specific heat is a central property of condensed matter systems including polymers and oligomers in their condensed phases. Yet, predictions of this quantity from molecular simulations and successful comparisons to experimental data are…
A systematic method of calculating the dynamical conductivity tensor in a general multiband electronic model with strong boson-mediated electron-electron interactions is described. The theory is based on the exact semiclassical expression…
A new Monte Carlo method for computing thermodynamical properties of very large polyelectrolytes is presented. It is based on a renormalization group relating the original polymer to a smaller system, where in addition to the naively…
Open quantum system approaches are widely used in the description of physical, chemical and biological systems. A famous example is electronic excitation transfer in the initial stage of photosynthesis, where harvested energy is transferred…
We propose a simple scheme that describes accurately essential non-equilibrium effects in nanoscale electronics devices using equilibrium transport theory. The scheme, which is based on the alignment and dealignment of the junction…
Quantum-confined semiconductor structures are the cornerstone of modern-day electronics. Spatial confinement in these structures leads to formation of discrete low-dimensional subbands. At room temperature, carriers transfer among different…
We present the method of walk-sum to study the real-time dynamics of interacting quantum many-body systems. The walk-sum method generates explicit expressions for any desired pieces of an evolution operator U independently of any others.…
In the Kirchhoff model of a biopolymer, conformation dynamics can be described in terms of solitary waves, for certain special cross-section asymmetries. Applying this to the problem of electron transport, we show that the quantum effective…
Encoding the electronic structure of molecules using 2-electron reduced density matrices (2RDMs) as opposed to many-body wave functions has been a decades-long quest as the 2RDM contains sufficient information to compute the exact molecular…
We introduce a theoretical approach to study the quantum-dissipative dynamics of electronic excitations in macromolecules, which enables to perform calculations in large systems and cover long time intervals. All the parameters of the…
We present a generalized approach for computing electron conductance and I-V characteristics in multiterminal junctions from first-principles. Within the framework of Keldysh theory, electron transmission is evaluated employing an O(N)…
Time-resolved electron transport in nano-devices is described by means of a time-nonlocal quantum master equation for the reduced density operator. Our formulation allows for arbitrary time dependences of any device or contact parameter.…
Impressive advances in the field of molecular spintronics allow one to study electron transport through individual magnetic molecules embedded between metallic leads in the purely quantum regime of single electron tunneling. Besides…
The quantitative description of correlated electron materials remains a modern computational challenge. We demonstrate a numerical strategy to simulate correlated materials at the fully ab initio level beyond the solution of effective…
The Ziman formulation of electrical conductivity is tested in warm and hot dense matter using the pseudo-atom molecular dynamics method. Several implementation options that have been widely used in the literature are systematically tested…