Quantum Mechanical Material Models

This research focuses on quantum mechanical approaches to model the properties of materials. It includes methods leveraging pseudopotentials and software development for quantum simulations.

quantum mechanics
pseudopotentials
many-electron systems
simulation software
material properties

73,607 papers

Parent topic: Quantum Materials and Dynamics

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Papers Over Time

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Top Papers

From Ultrasoft Pseudopotentials To The Projector Augmented-Wave Method

1999 · 68,240 citations

QUANTUM ESPRESSO: A Modular And Open-Source Software Project For Quantum Simulations Of Materials

2009 · 20,423 citations

Note On An Approximation Treatment For Many-Electron Systems

1934 · 13,362 citations

Development And Use Of Quantum Mechanical Molecular Models. 76. AM1: A New General Purpose Quantum Mechanical Molecular Model

1985 · 11,327 citations

On The Quantum Correction For Thermodynamic Equilibrium

1932 · 7,921 citations

A Quantum Theory Of Molecular Structure And Its Applications

1991 · 5,957 citations

Generalized Gradient Approximation For The Exchange-Correlation Hole Of A Many-Electron System

1996 · 5,773 citations

Treatment Of Electronic Excitations Within The Adiabatic Approximation Of Time Dependent Density Functional Theory

1996 · 5,290 citations

A Fast Quantum Mechanical Algorithm For Database Search

1996 · 4,395 citations

Berry Phase Effects On Electronic Properties

2010 · 3,867 citations

Quantum Mechanics Of One- And Two-Electron Atoms

1957 · 3,510 citations

The Density-Matrix Renormalization Group In The Age Of Matrix Product States

2011 · 3,320 citations

Quantum Theory Of Many-Particle Systems. I. Physical Interpretations By Means Of Density Matrices, Natural Spin-Orbitals, And Convergence Problems In The Method Of Configurational Interaction

1955 · 3,275 citations

Quantum Mechanics Helps In Searching For A Needle In A Haystack

1997 · 3,147 citations

Pseudopotentials That Work: From H To Pu

1982 · 3,125 citations

Quantum Discord: A Measure Of The Quantumness Of Correlations

2001 · 3,051 citations

Quantum Computations With Cold Trapped Ions

1995 · 2,963 citations

Elementary Gates For Quantum Computation

1995 · 2,956 citations

Ab Initiomodeling Of Quantum Transport Properties Of Molecular Electronic Devices

2001 · 2,928 citations

Entanglement In Many-Body Systems

2008 · 2,917 citations